2-(3-acetyl-1H-indol-1-yl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]butanamide

• ChemBase ID: 456309
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1n(cnc1)CC)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1cncn1CC
• InChI: InChI=1S/C20H24N4O2/c1-4-18(20(26)22-11-15-10-21-13-23(15)5-2)24-12-17(14(3)25)16-8-6-7-9-19(16)24/h6-10,12-13,18H,4-5,11H2,1-3H3,(H,22,26)
• InChIKey: YJJGTUBHVACJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]butanamide
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-N-[(3-ethylimidazol-4-yl)methyl]butanamide
• Synonyms: 2-(3-acetyl-1H-indol-1-yl)-N-[(1-ethyl-1H-imidazol-5-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.74596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4696994
• LogD (pH = 7.4): 1.9130071
• Log P: 1.9458231
• Molar Refractivity: 101.3556 cm^3
• Polarizability: 39.698147 Å^3
• Polar Surface Area: 68.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.67
• Polar Surface Area: 68.92 Å^2