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

• ChemBase ID: 204086
• Molecular Formular: C27H21Cl2N3O2
• Molecular Mass: 490.38054
• Monoisotopic Mass: 489.10108229
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cccc(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C27H21Cl2N3O2/c1-34-19-6-4-5-17(13-19)25-26-21(20-7-2-3-8-23(20)31-26)15-24(32-25)27(33)30-12-11-16-9-10-18(28)14-22(16)29/h2-10,13-15,31H,11-12H2,1H3,(H,30,33)
• InChIKey: RPOBELJJLKXKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259996
• PubChem CID: 5574650

CALCULATED PROPERTIES

• Acid pKa: 12.34626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.4300036
• LogD (pH = 7.4): 6.4300036
• Log P: 6.430008
• Molar Refractivity: 135.123 cm^3
• Polarizability: 55.49623 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