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

• ChemBase ID: 209280
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H21N3O4/c1-32-18-9-6-16(7-10-18)14-28-27(31)22-13-20-19-4-2-3-5-21(19)29-26(20)25(30-22)17-8-11-23-24(12-17)34-15-33-23/h2-13,29H,14-15H2,1H3,(H,28,31)
• InChIKey: KLPVCASXWMEBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265190
• PubChem CID: 5578407

CALCULATED PROPERTIES

• Acid pKa: 12.373944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5564857
• LogD (pH = 7.4): 4.5564866
• Log P: 4.556491
• Molar Refractivity: 126.5253 cm^3
• Polarizability: 52.407463 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds