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

• ChemBase ID: 185546
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C20H20N2O3/c1-24-13-9-7-12(8-10-13)18-19-15(11-17(22-18)20(23)25-2)14-5-3-4-6-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3
• InChIKey: YCCPHMBIMIJBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241456
• PubChem CID: 3569025

CALCULATED PROPERTIES

• Acid pKa: 15.185087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0088196
• LogD (pH = 7.4): 3.0520687
• Log P: 3.0526488
• Molar Refractivity: 94.9246 cm^3
• Polarizability: 38.416767 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds