Molecule ID: 98285

IUPAC Name: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

Description: The molecule is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a rat metabolite, a human urinary metabolite and a human xenobiotic metabolite. It is a beta-carboline alkaloid, an aromatic amino acid and an alpha-amino acid.

SMILES: O=C(O)C1Cc2c([nH]c3ccccc23)CN1

SELFIES: [O][=C][Branch1][C][O][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][N][Ring1][=N]

InChI: InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)

Molecular Properties:
- Polar Surface Area: 65.099 Ų
- LogP: -1.2