N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 439907
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)CC1N(C(C)C)CCNC1=O)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)NCCc1c(C)[nH]c2c1cc(cc2)C#N)C
• InChI: InChI=1S/C21H27N5O2/c1-13(2)26-9-8-24-21(28)19(26)11-20(27)23-7-6-16-14(3)25-18-5-4-15(12-22)10-17(16)18/h4-5,10,13,19,25H,6-9,11H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: WSJHQOFVAMNHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126291
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.40632156
• LogD (pH = 7.4): 1.0219605
• Log P: 1.1979839
• Molar Refractivity: 108.5636 cm^3
• Polarizability: 42.593422 Å^3
• Polar Surface Area: 101.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.44
• LOG S: -4.33
• Polar Surface Area: 101.02 Å^2
• Rotatable Bonds: 6