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

• ChemBase ID: 206956
• Molecular Formular: C27H23N3O
• Molecular Mass: 405.49102
• Monoisotopic Mass: 405.18411237
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCc1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C27H23N3O/c31-27(28-18-20-11-5-2-6-12-20)25-17-22-21-13-7-8-14-23(21)30-26(22)24(29-25)16-15-19-9-3-1-4-10-19/h1-14,17,30H,15-16,18H2,(H,28,31)
• InChIKey: SCMIDZZNFRDWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262866
• PubChem CID: 5576744

CALCULATED PROPERTIES

• Acid pKa: 12.839102
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4680815
• LogD (pH = 7.4): 5.4681296
• Log P: 5.4681315
• Molar Refractivity: 123.4454 cm^3
• Polarizability: 49.696095 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