1-benzyl-1H-indole-6-carboxylic acid

• ChemBase ID: 123044
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: n1(c2cc(C(=O)O)ccc2cc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-16(19)14-7-6-13-8-9-17(15(13)10-14)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,19)
• InChIKey: GUVFJEFCCHRILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 1-benzylindole-6-carboxylic acid
• Synonyms: 1-benzyl-1H-indole-6-carboxylic acid

Database IDs

• PubChem SID: 162217397
• PubChem CID: 17947875

CALCULATED PROPERTIES

• Acid pKa: 3.9009216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.072933
• LogD (pH = 7.4): 0.464625
• Log P: 3.6777399
• Molar Refractivity: 73.91 cm^3
• Polarizability: 29.245155 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true