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

• ChemBase ID: 210551
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H21N3O4/c1-28-10-4-9-24-23(27)18-12-16-15-5-2-3-6-17(15)25-22(16)21(26-18)14-7-8-19-20(11-14)30-13-29-19/h2-3,5-8,11-12,25H,4,9-10,13H2,1H3,(H,24,27)
• InChIKey: HAFROABQMFQVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266461
• PubChem CID: 5580037

CALCULATED PROPERTIES

• Acid pKa: 12.377307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0026681
• LogD (pH = 7.4): 3.0026693
• Log P: 3.0026734
• Molar Refractivity: 111.3584 cm^3
• Polarizability: 46.489685 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds