1-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dichlorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 213506
• Molecular Formular: C27H19Cl2N3O3
• Molecular Mass: 504.36406
• Monoisotopic Mass: 503.08034684
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C27H19Cl2N3O3/c28-19-7-5-15(11-20(19)29)9-10-30-27(33)22-13-18-17-3-1-2-4-21(17)31-26(18)25(32-22)16-6-8-23-24(12-16)35-14-34-23/h1-8,11-13,31H,9-10,14H2,(H,30,33)
• InChIKey: VELVBYVXRYITJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dichlorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(3,4-dichlorophenyl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164269416
• PubChem CID: 6236197

CALCULATED PROPERTIES

• Acid pKa: 12.377145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.2109075
• LogD (pH = 7.4): 6.210909
• Log P: 6.2109127
• Molar Refractivity: 134.4267 cm^3
• Polarizability: 55.438293 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds