2-[(1-acetyl-1H-indol-3-yl)amino]benzoic acid

• ChemBase ID: 311394
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: n1(cc(c2c1cccc2)Nc1c(C(=O)O)cccc1)C(=O)C
• Canonical SMILES: OC(=O)c1ccccc1Nc1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C17H14N2O3/c1-11(20)19-10-15(12-6-3-5-9-16(12)19)18-14-8-4-2-7-13(14)17(21)22/h2-10,18H,1H3,(H,21,22)
• InChIKey: CQYUJQLWWXSHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetyl-1H-indol-3-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[(1-acetylindol-3-yl)amino]benzoic acid
• Synonyms: 2-[(1-acetyl-1H-indol-3-yl)amino]benzoic acid

Database IDs

• CAS Number: 352548-58-4
• MDL Number: MFCD01548433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1065867
• LogD (pH = 7.4): 0.53631145
• Log P: 3.7893257
• Molar Refractivity: 82.1572 cm^3
• Polarizability: 32.321106 Å^3
• Polar Surface Area: 71.33 Å^2