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

• ChemBase ID: 204713
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2cccc(c2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H23N3O3/c1-32-19-12-10-17(11-13-19)16-28-27(31)24-15-22-21-8-3-4-9-23(21)29-26(22)25(30-24)18-6-5-7-20(14-18)33-2/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: ZYWJNXSHTHDOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260623
• PubChem CID: 5575181

CALCULATED PROPERTIES

• Acid pKa: 12.3430605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.775582
• LogD (pH = 7.4): 4.775582
• Log P: 4.775586
• Molar Refractivity: 127.2216 cm^3
• Polarizability: 52.522446 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds