methyl 1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 187225
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c(c3c([nH]2)cccc3)CC(NC1c1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1NC(c2ccccc2C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O2/c1-12-7-3-4-8-13(12)18-19-15(11-17(22-18)20(23)24-2)14-9-5-6-10-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3
• InChIKey: GXXLZYUSJDCEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl 1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164243135
• PubChem CID: 3755503

CALCULATED PROPERTIES

• Acid pKa: 15.184865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6622546
• LogD (pH = 7.4): 3.7229106
• Log P: 3.7237415
• Molar Refractivity: 93.5026 cm^3
• Polarizability: 37.691536 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds