ethyl 5-methoxy-3-methyl-1H-indole-2-carboxylate

• ChemBase编号: 120594
• 分子式: C13H15NO3
• 平均质量: 233.2631
• 单一同位素质量: 233.10519335
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C13H15NO3/c1-4-17-13(15)12-8(2)10-7-9(16-3)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3
• InChIKey: MZBGNUFRAXDPAT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214947
• PubChem CID: 604590

理论计算性质

• Acid pKa: 12.758733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.708044
• LogD (pH = 7.4): 2.7080424
• Log P: 2.708044
• 摩尔折射率: 65.3003 cm^3
• 极化性: 26.082453 Å^3
• 极化表面积: 51.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true