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

• ChemBase ID: 206696
• Molecular Formular: C28H25N3O
• Molecular Mass: 419.5176
• Monoisotopic Mass: 419.19976244
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1ccc(cc1)C)CCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H25N3O/c1-19-11-13-21(14-12-19)18-29-28(32)26-17-23-22-9-5-6-10-24(22)31-27(23)25(30-26)16-15-20-7-3-2-4-8-20/h2-14,17,31H,15-16,18H2,1H3,(H,29,32)
• InChIKey: QGTZRKVATQHYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262606
• PubChem CID: 5576541

CALCULATED PROPERTIES

• Acid pKa: 12.839148
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.9815025
• LogD (pH = 7.4): 5.981551
• Log P: 5.981553
• Molar Refractivity: 128.4866 cm^3
• Polarizability: 51.461082 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds