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

• ChemBase ID: 206255
• Molecular Formular: C27H22ClN3O
• Molecular Mass: 439.93608
• Monoisotopic Mass: 439.14514002
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCc1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCCCc1ccccc1
• InChI: InChI=1S/C27H22ClN3O/c28-22-14-6-4-13-20(22)25-26-21(19-12-5-7-15-23(19)30-26)17-24(31-25)27(32)29-16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,17,30H,8,11,16H2,(H,29,32)
• InChIKey: JKFYCOWETFPOMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262165
• PubChem CID: 5582376

CALCULATED PROPERTIES

• Acid pKa: 12.234292
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.4282026
• LogD (pH = 7.4): 6.428198
• Log P: 6.428203
• Molar Refractivity: 128.456 cm^3
• Polarizability: 53.078705 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