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

• ChemBase ID: 207701
• Molecular Formular: C28H24ClN3O
• Molecular Mass: 453.96266
• Monoisotopic Mass: 453.16079008
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)NCCc1ccc(Cl)cc1)CCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H24ClN3O/c29-21-13-10-20(11-14-21)16-17-30-28(33)26-18-23-22-8-4-5-9-24(22)32-27(23)25(31-26)15-12-19-6-2-1-3-7-19/h1-11,13-14,18,32H,12,15-17H2,(H,30,33)
• InChIKey: GXUDEKQQYJDQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263611
• PubChem CID: 5577404

CALCULATED PROPERTIES

• Acid pKa: 12.842359
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.360786
• LogD (pH = 7.4): 6.3608356
• Log P: 6.3608375
• Molar Refractivity: 133.0052 cm^3
• Polarizability: 53.32441 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds