N-cyclooctyl-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

• ChemBase ID: 221525
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H31N3O2/c27-22(24-17-8-4-2-1-3-5-9-17)12-13-23(28)26-15-14-21-19(16-26)18-10-6-7-11-20(18)25-21/h6-7,10-11,17,25H,1-5,8-9,12-16H2,(H,24,27)
• InChIKey: RWTMVMAQAKKVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-4-oxo-4-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide
• IUPAC Traditional name: N-cyclooctyl-4-oxo-4-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}butanamide

Database IDs

• PubChem SID: 164277435
• PubChem CID: 29147565

CALCULATED PROPERTIES

• Acid pKa: 15.348197
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9014904
• LogD (pH = 7.4): 2.9014912
• Log P: 2.9014912
• Molar Refractivity: 111.0843 cm^3
• Polarizability: 44.11907 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds