ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethyl-1H-indole-3-carboxylate

• ChemBase编号: 120939
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: c1(c(n(c2c1c(cc(c2)O)C)CCO)C)C(=O)OCC
• Canonical SMILES: OCCn1c(C)c(c2c1cc(O)cc2C)C(=O)OCC
• InChI: InChI=1S/C15H19NO4/c1-4-20-15(19)14-10(3)16(5-6-17)12-8-11(18)7-9(2)13(12)14/h7-8,17-18H,4-6H2,1-3H3
• InChIKey: LYGWJJZVXICUMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethyl-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethylindole-3-carboxylate
• 别名: ethyl 6-hydroxy-1-(2-hydroxyethyl)-2,4-dimethyl-1H-indole-3-carboxylate

登记号

• PubChem SID: 162215292
• PubChem CID: 4713943

理论计算性质

• Acid pKa: 9.578593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3752482
• LogD (pH = 7.4): 2.3724327
• Log P: 2.3752842
• 摩尔折射率: 77.2792 cm^3
• 极化性: 30.151552 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true