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

• ChemBase ID: 210680
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H21N3O3/c1-2-3-10-24-23(27)18-12-16-15-6-4-5-7-17(15)25-22(16)21(26-18)14-8-9-19-20(11-14)29-13-28-19/h4-9,11-12,25H,2-3,10,13H2,1H3,(H,24,27)
• InChIKey: RZSDWACXFVOXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266590
• PubChem CID: 5643774

CALCULATED PROPERTIES

• Acid pKa: 12.377357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.313583
• LogD (pH = 7.4): 4.313584
• Log P: 4.313588
• Molar Refractivity: 109.3231 cm^3
• Polarizability: 45.834328 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds