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

• ChemBase ID: 213979
• Molecular Formular: C27H22ClN3O3
• Molecular Mass: 471.93488
• Monoisotopic Mass: 471.13496926
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OCC)OC)C(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCOc1ccc(cc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C27H22ClN3O3/c1-3-34-23-13-12-16(14-24(23)33-2)25-26-18(17-8-4-6-10-20(17)29-26)15-22(30-25)27(32)31-21-11-7-5-9-19(21)28/h4-15,29H,3H2,1-2H3,(H,31,32)
• InChIKey: HWYHNPKNWMLLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269889
• PubChem CID: 6221863

CALCULATED PROPERTIES

• Acid pKa: 10.284682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.029526
• LogD (pH = 7.4): 6.028997
• Log P: 6.0295343
• Molar Refractivity: 133.7208 cm^3
• Polarizability: 54.524506 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds