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

• ChemBase ID: 210404
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H25N3O3/c1-2-3-4-7-12-26-25(29)20-14-18-17-8-5-6-9-19(17)27-24(18)23(28-20)16-10-11-21-22(13-16)31-15-30-21/h5-6,8-11,13-14,27H,2-4,7,12,15H2,1H3,(H,26,29)
• InChIKey: ODOBPYWAYJFVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266314
• PubChem CID: 5579809

CALCULATED PROPERTIES

• Acid pKa: 12.377357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.20272
• LogD (pH = 7.4): 5.2027216
• Log P: 5.2027254
• Molar Refractivity: 118.5251 cm^3
• Polarizability: 49.527786 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds