ethyl 5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate

• ChemBase编号: 120532
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C14H17NO3/c1-5-18-14(16)13-9(2)15(3)12-7-6-10(17-4)8-11(12)13/h6-8H,5H2,1-4H3
• InChIKey: VWUZPMIHHYWEQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 5-methoxy-1,2-dimethylindole-3-carboxylate
• 别名: ethyl 5-methoxy-1,2-dimethyl-1H-indole-3-carboxylate

登记号

• PubChem SID: 162214885
• PubChem CID: 684086

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6978588
• LogD (pH = 7.4): 2.6978588
• Log P: 2.6978588
• 摩尔折射率: 70.428 cm^3
• 极化性: 27.84196 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true