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

• ChemBase ID: 208791
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H21N3O3/c1-13(2)11-24-23(27)18-10-16-15-5-3-4-6-17(15)25-22(16)21(26-18)14-7-8-19-20(9-14)29-12-28-19/h3-10,13,25H,11-12H2,1-2H3,(H,24,27)
• InChIKey: DBDMFCKMPZTSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264701
• PubChem CID: 5578252

CALCULATED PROPERTIES

• Acid pKa: 12.37719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.233987
• LogD (pH = 7.4): 4.2339883
• Log P: 4.233992
• Molar Refractivity: 109.1937 cm^3
• Polarizability: 45.834328 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