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

• ChemBase ID: 205903
• Molecular Formular: C26H21N3O
• Molecular Mass: 391.46444
• Monoisotopic Mass: 391.16846231
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C26H21N3O/c30-26(27-16-15-18-9-3-1-4-10-18)23-17-21-20-13-7-8-14-22(20)28-25(21)24(29-23)19-11-5-2-6-12-19/h1-14,17,28H,15-16H2,(H,27,30)
• InChIKey: RLMOOPSDKXGXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261813
• PubChem CID: 5576167

CALCULATED PROPERTIES

• Acid pKa: 12.377907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.379585
• LogD (pH = 7.4): 5.3795857
• Log P: 5.37959
• Molar Refractivity: 119.0502 cm^3
• Polarizability: 49.464302 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds