methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate

• ChemBase编号: 120637
• 分子式: C12H10ClFN2O3
• 平均质量: 284.6708032
• 单一同位素质量: 284.03639809
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)NC(=O)CCl)C(=O)OC
• Canonical SMILES: ClCC(=O)Nc1c([nH]c2c1cc(F)cc2)C(=O)OC
• InChI: InChI=1S/C12H10ClFN2O3/c1-19-12(18)11-10(16-9(17)5-13)7-4-6(14)2-3-8(7)15-11/h2-4,15H,5H2,1H3,(H,16,17)
• InChIKey: UMTDVCUSRYDGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate
• 别名: methyl 3-(2-chloroacetamido)-5-fluoro-1H-indole-2-carboxylate

登记号

• PubChem SID: 162214990
• PubChem CID: 934562

理论计算性质

• Acid pKa: 10.625222
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.563239
• LogD (pH = 7.4): 2.5630105
• Log P: 2.563242
• 摩尔折射率: 68.8799 cm^3
• 极化性: 26.433973 Å^3
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true