ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate

• ChemBase编号: 115673
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: c1(c(n(c2c1cc(cc2)O)c1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)cc2)c1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-3-22-18(21)17-12(2)19(13-7-5-4-6-8-13)16-10-9-14(20)11-15(16)17/h4-11,20H,3H2,1-2H3
• InChIKey: FXHQPYDEYABRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-2-methyl-1-phenylindole-3-carboxylate; ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
• 别名: ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate; Oksifemedol; Oxyphemedol

登记号

• CAS号: 5564-29-4
• MDL号: MFCD00218945
• PubChem SID: 162100127
• PubChem CID: 626459

理论计算性质

• Acid pKa: 9.486333
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8765552
• LogD (pH = 7.4): 3.8730638
• Log P: 3.8766
• 摩尔折射率: 96.0426 cm^3
• 极化性: 34.473648 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 4.585

药理学性质

• 生物活性机理: Serotonin release regulator

产品相关信息

• 纯度: 95+%
• 应用领域: Antihypertensive agent

参考文献

• Grinev, A.N. et al., Khim.-Farm. Zh., 9;CA, 1969, 72, 66732, (synth)