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

• ChemBase ID: 205613
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1c(OC)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1nc(c2ccccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H23N3O3/c1-32-23-13-7-3-9-17(23)16-28-27(31)22-15-20-18-10-4-6-12-21(18)29-26(20)25(30-22)19-11-5-8-14-24(19)33-2/h3-15,29H,16H2,1-2H3,(H,28,31)
• InChIKey: HLKMKJCAKKDNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261523
• PubChem CID: 5575980

CALCULATED PROPERTIES

• Acid pKa: 12.1967125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.775585
• LogD (pH = 7.4): 4.77558
• Log P: 4.775586
• Molar Refractivity: 127.2216 cm^3
• Polarizability: 52.526726 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