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

• ChemBase ID: 204546
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1ccc(cc1)OC)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H25N3O2/c1-33-21-14-11-20(12-15-21)18-29-28(32)26-17-23-22-9-5-6-10-24(22)31-27(23)25(30-26)16-13-19-7-3-2-4-8-19/h2-12,14-15,17,31H,13,16,18H2,1H3,(H,29,32)
• InChIKey: RPYZRMYHULZMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260456
• PubChem CID: 5574950

CALCULATED PROPERTIES

• Acid pKa: 12.839161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.31041
• LogD (pH = 7.4): 5.3104587
• Log P: 5.3104606
• Molar Refractivity: 129.9086 cm^3
• Polarizability: 52.16126 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds