2-(2-benzoyl-6-chloro-1H-indol-3-yl)acetic acid

• ChemBase ID: 50349
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: c1(c(c2c([nH]1)cc(cc2)Cl)CC(=O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1c([nH]c2c1ccc(c2)Cl)C(=O)c1ccccc1
• InChI: InChI=1S/C17H12ClNO3/c18-11-6-7-12-13(9-15(20)21)16(19-14(12)8-11)17(22)10-4-2-1-3-5-10/h1-8,19H,9H2,(H,20,21)
• InChIKey: HQRJGLVSBRTHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzoyl-6-chloro-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (2-benzoyl-6-chloro-1H-indol-3-yl)acetic acid
• Synonyms: 2-(2-Benzoyl-6-chloro-1H-indol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD13562945
• PubChem SID: 162055112
• PubChem CID: 9819110

CALCULATED PROPERTIES

• Acid pKa: 4.0060806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1895103
• LogD (pH = 7.4): 0.53757256
• Log P: 3.693155
• Molar Refractivity: 83.7099 cm^3
• Polarizability: 33.239487 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false