Molecule ID: 136181834

IUPAC Name: (1Z)-1-[(5S)-5-[[4-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,4-dioxopyrrolidin-3-ylidene]ethanolate

Description: The molecule is conjugate base of (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione arising from deprotonation of the enolic hydroxy group; major species at pH 7.3. It is a conjugate base of a (3Z,5S)-3-(1-hydroxyethylidene)-5-{[4-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrrolidine-2,4-dione.

SMILES: CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C(O)/C(=C(/C)[O-])C3=O)c12

SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring1][Ring2][C][C@@H1][N][=C][Branch1][C][O][/C][=Branch1][=Branch1][=C][Branch1][C][/C][O-1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring2][=Ring1][S]

InChI: InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 85.0 Ų
- LogP: 4.3