Molecule ID: 18335849

IUPAC Name: [(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate

Description: The molecule is a cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles and a cyclitol ester. It derives from a myo-inositol.

SMILES: O=C(Cc1c[nH]c2ccccc12)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O

SELFIES: [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11?,12-,13+,14-,15-,16?/m0/s1

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: -1.5