6-phenyl-1H-indole-2-carboxylic acid

• ChemBase ID: 250677
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1([nH]c2c(c1)ccc(c2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cc(cc2)c1ccccc1
• InChI: InChI=1S/C15H11NO2/c17-15(18)14-9-12-7-6-11(8-13(12)16-14)10-4-2-1-3-5-10/h1-9,16H,(H,17,18)
• InChIKey: BPQUFUQBSLYLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-phenyl-1H-indole-2-carboxylic acid
• Synonyms: 6-phenyl-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664467
• PubChem SID: 164306587
• PubChem CID: 5028375

CALCULATED PROPERTIES

• Acid pKa: 3.5999024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4013655
• LogD (pH = 7.4): -0.04625307
• Log P: 3.2968173
• Molar Refractivity: 69.4144 cm^3
• Polarizability: 28.901838 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 4.019

Product Information

• Purity: 95%