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

• ChemBase ID: 210429
• Molecular Formular: C26H19N3O3
• Molecular Mass: 421.44736
• Monoisotopic Mass: 421.14264148
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCc1ccccc1
• InChI: InChI=1S/C26H19N3O3/c30-26(27-14-16-6-2-1-3-7-16)21-13-19-18-8-4-5-9-20(18)28-25(19)24(29-21)17-10-11-22-23(12-17)32-15-31-22/h1-13,28H,14-15H2,(H,27,30)
• InChIKey: VKHHQHQHOLESIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266339
• PubChem CID: 5579846

CALCULATED PROPERTIES

• Acid pKa: 12.373933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.714157
• LogD (pH = 7.4): 4.714158
• Log P: 4.7141623
• Molar Refractivity: 120.0621 cm^3
• Polarizability: 49.929554 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds