2-(3-acetyl-1H-indol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]butanamide

• ChemBase ID: 504926
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCCc1nc[nH]c1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H22N4O2/c1-3-17(19(25)21-9-8-14-10-20-12-22-14)23-11-16(13(2)24)15-6-4-5-7-18(15)23/h4-7,10-12,17H,3,8-9H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: ZRJLPRCYXBFSKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.97472256
• LogD (pH = 7.4): 1.7117957
• Log P: 1.7638226
• Molar Refractivity: 96.01 cm^3
• Polarizability: 37.938396 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -3.09
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 7