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

• ChemBase ID: 210119
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O2/c1-3-4-13-24-23(27)20-14-18-17-7-5-6-8-19(17)25-22(18)21(26-20)15-9-11-16(28-2)12-10-15/h5-12,14,25H,3-4,13H2,1-2H3,(H,24,27)
• InChIKey: SOZFKJDGMCKOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266029
• PubChem CID: 5579298

CALCULATED PROPERTIES

• Acid pKa: 12.41314
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5326767
• LogD (pH = 7.4): 4.5326796
• Log P: 4.5326834
• Molar Refractivity: 110.0194 cm^3
• Polarizability: 45.956253 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds