2-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)benzoic acid

• ChemBase ID: 225542
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cc1c(C(=O)O)cccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C20H18N2O3/c23-19(11-13-5-1-2-6-14(13)20(24)25)22-10-9-16-15-7-3-4-8-17(15)21-18(16)12-22/h1-8,21H,9-12H2,(H,24,25)
• InChIKey: PSYUFUHRVIGZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)benzoic acid
• IUPAC Traditional name: 2-(2-oxo-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}ethyl)benzoic acid

Database IDs

• PubChem SID: 164281452
• PubChem CID: 71753330

CALCULATED PROPERTIES

• Acid pKa: 3.8516238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.039757
• LogD (pH = 7.4): -0.54580086
• Log P: 2.6921113
• Molar Refractivity: 95.1236 cm^3
• Polarizability: 37.127804 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds