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

• ChemBase ID: 207852
• Molecular Formular: C25H27N3O
• Molecular Mass: 385.50138
• Monoisotopic Mass: 385.2154125
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)c1nc(c2ccc(cc2)C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H27N3O/c1-3-4-5-8-15-26-25(29)22-16-20-19-9-6-7-10-21(19)27-24(20)23(28-22)18-13-11-17(2)12-14-18/h6-7,9-14,16,27H,3-5,8,15H2,1-2H3,(H,26,29)
• InChIKey: UXSYBDITCQCKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263762
• PubChem CID: 5577535

CALCULATED PROPERTIES

• Acid pKa: 12.400141
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.0929074
• LogD (pH = 7.4): 6.0929093
• Log P: 6.092913
• Molar Refractivity: 117.7994 cm^3
• Polarizability: 48.964527 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds