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

• ChemBase ID: 207032
• Molecular Formular: C28H24ClN3O2
• Molecular Mass: 469.96206
• Monoisotopic Mass: 469.1557047
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCc1ccc(Cl)cc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C28H24ClN3O2/c1-2-34-25-10-6-4-8-21(25)26-27-22(20-7-3-5-9-23(20)31-27)17-24(32-26)28(33)30-16-15-18-11-13-19(29)14-12-18/h3-14,17,31H,2,15-16H2,1H3,(H,30,33)
• InChIKey: ZZNJLSGTLMYXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262942
• PubChem CID: 5576787

CALCULATED PROPERTIES

• Acid pKa: 12.199199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.1827703
• LogD (pH = 7.4): 6.1827655
• Log P: 6.182771
• Molar Refractivity: 135.0668 cm^3
• Polarizability: 55.534077 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds