ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase编号: 120636
• 分子式: C15H17ClN2O5
• 平均质量: 340.75888
• 单一同位素质量: 340.08259933
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CCl)cc(c(c2)OC)OC
• InChI: InChI=1S/C15H17ClN2O5/c1-4-23-15(20)14-13(18-12(19)7-16)8-5-10(21-2)11(22-3)6-9(8)17-14/h5-6,17H,4,7H2,1-3H3,(H,18,19)
• InChIKey: UTBNQAQCCUGDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate
• 别名: ethyl 3-(2-chloroacetamido)-5,6-dimethoxy-1H-indole-2-carboxylate

登记号

• PubChem SID: 162214989
• PubChem CID: 936804

理论计算性质

• Acid pKa: 10.810308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4620035
• LogD (pH = 7.4): 2.4618535
• Log P: 2.4620056
• 摩尔折射率: 86.3385 cm^3
• 极化性: 33.608585 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true