cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n.1
title: 6-(cyclopropylmethoxy)-2-phenyl-1H-indole
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)c1cc2c([nH]1)cc(cc2)OCC1CC1, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34593 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 156.9 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 263 (65) [M]+, 209 (100) [2-Phenyl-6-hydroxy-indol]+, 180 (25), 152 (10), 75 (10), 58 (11), 55 (18).HRMS–EI (C18H17NO) (m/z): [M]+ calcd 263.1306; found 263.1305.
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.21 (bs, 1H), 7.63 (d, J = 7.2 Hz, 2H), 7.50 (d, J = 8.7 Hz, 1H), 7.46–7.38 (m, 2H), 7.32–7.28 (m, 1H), 6.90 (d, J = 1.3 Hz, 1H), 6.83 (dd, J = 2.2 Hz, J = 8.7 Hz, 1H), 6.76 (d, J = 1.2 Hz, 1H), 3.87 (d, J = 6.8 Hz, 2H), 1.38–1.27 (m, 1H), 0.67 (q, J = 6.2 Hz, 2H), 0.39 (q, J = 5.1 Hz, 2H). Impurities: Silicone grease (0.08).
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3442 (m), 3029 (w), 2999 (w), 2925 (w), 2880 (w), 2850 (w), 1616 (w), 1585 (w), 1537 (w), 1490 (m), 1445 (m), 1409 (m), 1383 (w), 1353 (w), 1317 (s), 1249 (m), 1183 (m), 1154 (m), 1096 (w), 1072 (w), 1011 (vs), 963 (m), 941 (w), 909 (w), 881 (w), 840 (w), 813 (vs), 756 (vs), 735 (vs), 687 (vs), 628 (w), 608 (w), 548 (w), 504 (s) cm–1.
DOI: 10.14272/vtdfxmrbmktvok-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H17NO/c1-2-4-14(5-3-1)17-10-15-8-9-16(11-18(15)19-17)20-12-13-6-7-13/h1-5,8-11,13,19H,6-7,12H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 156.1 (Cq), 137.7 (Cq), 136.8 (Cq), 132.6 (Cq), 129.0 (2CH), 127.3 (CH), 124.7 (2CH), 123.7 (Cq), 121.2 (CH), 110.8 (CH), 99.9 (CH), 95.6 (CH), 73.4 (CH2), 10.5 (CH), 3.2 (2CH2).
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 120 °C), m/z (%): 219 (100) [M]+, 161 (81) [M - methoxy ethyl]+, 132 (15), 59 (50) [methoxy ethyl]+.HRMS–EI (C12H13O3N) (m/z): [M]+ calcd 219.0892; found 219.0890.
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 185.2 (CH), 156.9 (Cq), 137.7 (Cq), 135.2 (CH), 122.6 (CH), 119.7 (Cq), 118.7 (Cq), 112.8 (CH), 96.5 (CH), 71.1 (CH2), 67.8 (CH2), 59.2 (CH3).
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 9.98 (s, 1H), 9.13 (bs, 1H), 8.18 (d, J = 8.7 Hz, 1H), 7.74 (d, J = 3.1 Hz, 1H), 6.99 (dd, J = 2.2 Hz, J = 8.7 Hz, 1H), 6.92 (d, J = 2.0 Hz, 1H), 4.14 (t, J = 4.6 Hz, 2H), 3.78 (t, J = 4.6 Hz, 2H), 3.47 (s, 3H). Impurities: water (1.67).
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3179 (m), 3126 (m), 2924 (m), 2871 (w), 2819 (m), 1629 (vs), 1582 (s), 1527 (vs), 1502 (m), 1446 (s), 1419 (vs), 1378 (s), 1363 (s), 1285 (m), 1264 (m), 1225 (vs), 1201 (m), 1171 (vs), 1119 (vs), 1081 (vs), 1028 (s), 966 (m), 943 (w), 899 (w), 866 (w), 840 (s), 820 (vs), 796 (vs), 764 (s), 735 (vs), 643 (s), 628 (m), 603 (m), 544 (w), 511 (s) cm–1.
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lnezziodzysdbg-uhfffaoysa-n.1
title: 6-(2-methoxyethoxy)-1H-indole-3-carbaldehyde
title: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C12H13NO3/c1-15-4-5-16-10-2-3-11-9(8-14)7-13-12(11)6-10/h2-3,6-8,13H,4-5H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1ccc2c(c1)[nH]cc2C=O, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34587 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 120.5 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.93 (bs, 1H), 7.50 (d, J = 8.7 Hz, 1H), 7.07 (d, J = 2.4 Hz, 1H), 6.91 (dd, J = 2.2 Hz, J = 8.7 Hz, 1H), 6.87 (d, J = 1.8 Hz, 1H), 4.16 (t, J = 4.7 Hz, 2H), 3.79 (t, J = 4.7 Hz, 2H), 3.48 (s, 3H). Impurities: Silicone grease (0.08).
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 156.4 (Cq), 135.7 (Cq), 120.1 (Cq), 119.6 (CH), 119.0 (CH), 111.3 (CH), 106.6 (Cq), 95.9 (CH), 71.2 (CH2), 68.0 (CH2), 59.3 (CH).
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n.1
title: 3-chloro-6-(2-methoxyethoxy)-1H-indole
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1ccc2c(c1)[nH]cc2Cl, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34569 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 95.2 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3301 (s), 3136 (w), 2990 (w), 2922 (m), 2897 (m), 2849 (w), 1625 (s), 1579 (w), 1547 (w), 1504 (m), 1449 (s), 1408 (w), 1320 (m), 1299 (s), 1252 (s), 1215 (w), 1177 (vs), 1115 (vs), 1089 (vs), 1062 (vs), 1034 (vs), 999 (s), 965 (s), 905 (m), 866 (vs), 806 (vs), 775 (vs), 616 (vs), 571 (vs) cm–1.
DOI: 10.14272/abnqqhiztdqajq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H12ClNO2/c1-14-4-5-15-8-2-3-9-10(12)7-13-11(9)6-8/h2-3,6-7,13H,4-5H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 70 °C), m/z (%): 227/225 (19/67) [M]+, 169/167 (32/100) [3-Chloro-6-hydroxy-indol]+, 138 (11), 132 (13), 71 (11), 59 (44) [methoxy ethyl]+.HRMS–EI (C11H12NO235Cl) (m/z): [M]+ calcd 225.0551; found 225.0552.
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 150 °C), m/z (%): 231 (100) [M]+, 177 (80) [M - cyclopropyl methyl]+, 159 (72), 130 (22), 102 (12), 55 (53) [cyclopropyl methyl]+.HRMS–EI (C13H13O3N) (m/z): [M]+ calcd 231.0890; found 231.0889.
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 12.66 (s, 1H), 11.49 (s, 1H), 7.49 (d, J = 8.8 Hz, 1H), 7.00 (d, J = 1.6 Hz, 1H), 6.82 (s, 1H), 6.72 (dd, J = 2.2 Hz, J = 8.8 Hz, 1H), 3.81 (d, J = 6.8 Hz, 2H), 1.27–1.19 (m, 1H), 0.61–0.54 (m, 2H), 0.38–0.33 (m, 2H).
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3427 (s), 2925 (s), 1664 (vs), 1621 (vs), 1574 (s), 1536 (vs), 1500 (s), 1469 (s), 1435 (s), 1409 (vs), 1390 (s), 1307 (m), 1251 (vs), 1162 (s), 1102 (s), 1021 (vs), 1009 (vs), 955 (s), 908 (vs), 834 (vs), 807 (vs), 768 (vs), 737 (vs), 595 (s), 572 (s), 558 (s), 517 (s) cm–1.
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n.1
title: 6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16), and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1cc2c([nH]1)cc(cc2)OCC1CC1, and by the IUPAC name[cheminf_000107]: 6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34617 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/yfswnwzgczwomi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6-(cyclopropylmethoxy)-1H-indole-2-carboxylic acid)
title: InChI=1S/C13H13NO3/c15-13(16)12-5-9-3-4-10(6-11(9)14-12)17-7-8-1-2-8/h3-6,8,14H,1-2,7H2,(H,15,16)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 162.7 (Cq), 156.9 (Cq), 138.3 (Cq), 127.1 (Cq), 122.7 (CH), 121.1 (Cq), 111.9 (CH), 107.7 (CH), 94.7 (CH), 72.0 (CH2), 10.2 (CH), 3.1 (2CH2).