1-(2-phenylethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 187413
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)C1NC(CCc2ccccc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O2/c23-20(24)18-12-15-14-8-4-5-9-16(14)22-19(15)17(21-18)11-10-13-6-2-1-3-7-13/h1-9,17-18,21-22H,10-12H2,(H,23,24)
• InChIKey: UKEVAKNXUXYFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-phenylethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164243323
• PubChem CID: 3586211

CALCULATED PROPERTIES

• Acid pKa: 2.0662878
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3279095
• LogD (pH = 7.4): 1.3228798
• Log P: 1.327857
• Molar Refractivity: 93.0483 cm^3
• Polarizability: 37.433735 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds