2-benzoyl-1H-indole-3-carboxylic acid

• ChemBase ID: 36104
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1ccc2[nH]c(c(c2c1)C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1[nH]c2c(c1C(=O)O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-15(10-6-2-1-3-7-10)14-13(16(19)20)11-8-4-5-9-12(11)17-14/h1-9,17H,(H,19,20)
• InChIKey: JOODYTMDGIKINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 2-benzoyl-1H-indole-3-carboxylic acid
• Synonyms: 2-Benzoyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD01572673
• PubChem SID: 160999411
• PubChem CID: 948631

CALCULATED PROPERTIES

• Acid pKa: 3.8088856
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4153494
• LogD (pH = 7.4): -0.14864627
• Log P: 3.108945
• Molar Refractivity: 74.8537 cm^3
• Polarizability: 29.527737 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false