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

• ChemBase ID: 209721
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H25N3O3/c1-4-5-12-25-24(28)20-14-17-16-8-6-7-9-19(16)26-22(17)23(27-20)18-13-15(29-2)10-11-21(18)30-3/h6-11,13-14,26H,4-5,12H2,1-3H3,(H,25,28)
• InChIKey: XCMYNESIQOQCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265631
• PubChem CID: 5578688

CALCULATED PROPERTIES

• Acid pKa: 12.164697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3750114
• LogD (pH = 7.4): 4.3750057
• Log P: 4.375012
• Molar Refractivity: 116.4826 cm^3
• Polarizability: 48.430965 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds