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

• ChemBase ID: 187052
• Molecular Formular: C20H16N2O2
• Molecular Mass: 316.35324
• Monoisotopic Mass: 316.12117776
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(c2cccc(c2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H16N2O2/c1-12-6-5-7-13(10-12)18-19-15(11-17(22-18)20(23)24-2)14-8-3-4-9-16(14)21-19/h3-11,21H,1-2H3
• InChIKey: DFMNHBLBWCHFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242962
• PubChem CID: 5421911

CALCULATED PROPERTIES

• Acid pKa: 11.973131
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6089773
• LogD (pH = 7.4): 4.609027
• Log P: 4.6090374
• Molar Refractivity: 92.774 cm^3
• Polarizability: 39.46431 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds