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

• ChemBase ID: 209984
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H25N3O/c1-15(2)12-13-25-24(28)21-14-19-18-6-4-5-7-20(18)26-23(19)22(27-21)17-10-8-16(3)9-11-17/h4-11,14-15,26H,12-13H2,1-3H3,(H,25,28)
• InChIKey: YBCSUYKFRVGWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265894
• PubChem CID: 5579061

CALCULATED PROPERTIES

• Acid pKa: 12.400135
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.490789
• LogD (pH = 7.4): 5.4907913
• Log P: 5.490795
• Molar Refractivity: 113.146 cm^3
• Polarizability: 47.117897 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds