N-(6-methylheptan-2-yl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide

• ChemBase ID: 220589
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)NC(CCCC(C)C)C)C2
• Canonical SMILES: CC(CCCC(NC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1)C)C
• InChI: InChI=1S/C24H36N4O2/c1-17(2)8-6-9-18(3)26-23(29)12-7-14-25-24(30)28-15-13-20-19-10-4-5-11-21(19)27-22(20)16-28/h4-5,10-11,17-18,27H,6-9,12-16H2,1-3H3,(H,25,30)(H,26,29)
• InChIKey: MJXALZHWXJILSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-methylheptan-2-yl)-4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanamide
• IUPAC Traditional name: N-(6-methylheptan-2-yl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}butanamide

Database IDs

• PubChem SID: 164276499
• PubChem CID: 42648623

CALCULATED PROPERTIES

• Acid pKa: 15.060948
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.427339
• LogD (pH = 7.4): 3.4273403
• Log P: 3.4273403
• Molar Refractivity: 121.0198 cm^3
• Polarizability: 47.824207 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds