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

• ChemBase ID: 208224
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H21N3O3/c1-3-13(2)24-23(27)18-11-16-15-6-4-5-7-17(15)25-22(16)21(26-18)14-8-9-19-20(10-14)29-12-28-19/h4-11,13,25H,3,12H2,1-2H3,(H,24,27)
• InChIKey: JFIBDCNTUWDVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264134
• PubChem CID: 6216583

CALCULATED PROPERTIES

• Acid pKa: 12.375048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.285589
• LogD (pH = 7.4): 4.28559
• Log P: 4.2855945
• Molar Refractivity: 109.1409 cm^3
• Polarizability: 45.83432 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