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

• ChemBase ID: 205248
• Molecular Formular: C26H20ClN3O
• Molecular Mass: 425.9095
• Monoisotopic Mass: 425.12948996
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccccc2Cl)c2c(c1)c1ccccc1[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C26H20ClN3O/c27-21-12-6-4-11-19(21)24-25-20(18-10-5-7-13-22(18)29-25)16-23(30-24)26(31)28-15-14-17-8-2-1-3-9-17/h1-13,16,29H,14-15H2,(H,28,31)
• InChIKey: HWPZNSMXSOKQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261158
• PubChem CID: 5575707

CALCULATED PROPERTIES

• Acid pKa: 12.234087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.983634
• LogD (pH = 7.4): 5.983629
• Log P: 5.9836345
• Molar Refractivity: 123.855 cm^3
• Polarizability: 51.23148 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