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

• ChemBase ID: 205744
• Molecular Formular: C27H22ClN3O2
• Molecular Mass: 455.93548
• Monoisotopic Mass: 455.14005464
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cc(Cl)ccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C27H22ClN3O2/c1-2-33-24-13-6-4-11-20(24)25-26-21(19-10-3-5-12-22(19)30-26)15-23(31-25)27(32)29-16-17-8-7-9-18(28)14-17/h3-15,30H,2,16H2,1H3,(H,29,32)
• InChIKey: WPPIBTJBXPVNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261654
• PubChem CID: 5576070

CALCULATED PROPERTIES

• Acid pKa: 12.195981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8941092
• LogD (pH = 7.4): 5.894104
• Log P: 5.89411
• Molar Refractivity: 130.3118 cm^3
• Polarizability: 53.68581 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds