(2S)-2-acetamido-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 670319
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)[C@@H](NC(=O)C)Cc1nc[nH]c1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)F
• InChI: InChI=1S/C20H24FN5O2/c1-4-17-11(2)16-6-14(21)5-13(19(16)26-17)8-23-20(28)18(25-12(3)27)7-15-9-22-10-24-15/h5-6,9-10,18,26H,4,7-8H2,1-3H3,(H,22,24)(H,23,28)(H,25,27)/t18-/m0/s1
• InChIKey: XYZIVAVRGACHPF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide
• Synonyms: (2S)-2-(acetylamino)-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-imidazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.969965
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.64368457
• LogD (pH = 7.4): 1.3757077
• Log P: 1.4259907
• Molar Refractivity: 104.2864 cm^3
• Polarizability: 40.43352 Å^3
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.41
• LOG S: -3.21
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 7