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

• ChemBase ID: 210696
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c12c(nc(C(=O)NC(CC)C)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCC(NC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H25N3O3/c1-5-14(2)25-24(28)20-13-17-16-8-6-7-9-19(16)26-22(17)23(27-20)18-12-15(29-3)10-11-21(18)30-4/h6-14,26H,5H2,1-4H3,(H,25,28)
• InChIKey: CHAKRYQENMOYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266606
• PubChem CID: 6216906

CALCULATED PROPERTIES

• Polarizability: 48.430954 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.162374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.347018
• LogD (pH = 7.4): 4.347012
• Log P: 4.3470182
• Molar Refractivity: 116.3004 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds