2-(1H-indole-3-amido)benzoic acid

• ChemBase ID: 306223
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1ccc2c(c1)c(c[nH]2)C(=O)Nc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c19-15(12-9-17-13-7-3-1-5-10(12)13)18-14-8-4-2-6-11(14)16(20)21/h1-9,17H,(H,18,19)(H,20,21)
• InChIKey: DRWUBVFXVNQIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indole-3-amido)benzoic acid
• IUPAC Traditional name: 2-(1H-indole-3-amido)benzoic acid
• Synonyms: 2-(1H-Indole-3-carboxamido)benzoic acid

Database IDs

• CAS Number: 171817-95-1

CALCULATED PROPERTIES

• Acid pKa: 3.5510938
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5289724
• LogD (pH = 7.4): 0.111985885
• Log P: 3.4714756
• Molar Refractivity: 79.9342 cm^3
• Polarizability: 30.469477 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder