5-fluoro-2-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,3-dimethyl-1H-indole

• ChemBase ID: 638706
• Molecular Formular: C17H22FN3O3S
• Molecular Mass: 367.4382832
• Monoisotopic Mass: 367.1365908
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O3S/c1-12-14-11-13(18)5-6-15(14)19(2)16(12)17(22)20-7-4-8-21(10-9-20)25(3,23)24/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: KDBJFMLRZRELPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-fluoro-2-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,3-dimethylindole
• Synonyms: 5-fluoro-1,3-dimethyl-2-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7988131
• LogD (pH = 7.4): 0.7988132
• Log P: 0.7988132
• Molar Refractivity: 94.8358 cm^3
• Polarizability: 37.225735 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.77
• LOG S: -2.54
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 1