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

• ChemBase ID: 187438
• Molecular Formular: C20H16N2O3
• Molecular Mass: 332.35264
• Monoisotopic Mass: 332.11609238
• 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/C20H16N2O3/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/h3-11,21H,1-2H3
• InChIKey: DLJSIHKHRSSGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243348
• PubChem CID: 5421928

CALCULATED PROPERTIES

• Acid pKa: 12.008449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9378686
• LogD (pH = 7.4): 3.9379346
• Log P: 3.937945
• Molar Refractivity: 94.196 cm^3
• Polarizability: 40.150578 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds