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

• ChemBase ID: 208257
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C28H23N3O4/c1-33-19-9-6-17(7-10-19)12-13-29-28(32)23-15-21-20-4-2-3-5-22(20)30-27(21)26(31-23)18-8-11-24-25(14-18)35-16-34-24/h2-11,14-15,30H,12-13,16H2,1H3,(H,29,32)
• InChIKey: ZBQQMNLETSILEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264167
• PubChem CID: 5577869

CALCULATED PROPERTIES

• Acid pKa: 12.377145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.845147
• LogD (pH = 7.4): 4.845148
• Log P: 4.8451524
• Molar Refractivity: 131.2803 cm^3
• Polarizability: 54.255962 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds