1-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 207663
• Molecular Formular: C25H20N4O2
• Molecular Mass: 408.4519
• Monoisotopic Mass: 408.1586259
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H20N4O2/c1-31-18-8-4-7-17(12-18)23-24-20(19-9-2-3-10-21(19)28-24)13-22(29-23)25(30)27-15-16-6-5-11-26-14-16/h2-14,28H,15H2,1H3,(H,27,30)
• InChIKey: ZAZBCANVLIXUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164263573
• PubChem CID: 5577374

CALCULATED PROPERTIES

• Acid pKa: 12.342976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6430535
• LogD (pH = 7.4): 3.7145672
• Log P: 3.715585
• Molar Refractivity: 118.6015 cm^3
• Polarizability: 49.109222 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds