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

• ChemBase编号: 256702
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: c1(c(n(c2c1cc(cc2)O)CCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c2cc(O)ccc2n(c1C)CCC
• InChI: InChI=1S/C15H19NO3/c1-4-8-16-10(3)14(15(18)19-5-2)12-9-11(17)6-7-13(12)16/h6-7,9,17H,4-5,8H2,1-3H3
• InChIKey: CDUFRWNNFSDKQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00843632
• PubChem SID: 164312612
• PubChem CID: 809104

理论计算性质

• Acid pKa: 9.491742
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.431251
• LogD (pH = 7.4): 3.4278154
• Log P: 3.4312952
• 摩尔折射率: 75.2183 cm^3
• 极化性: 29.61253 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 181°C
• 疏水性(logP): 4.506

产品相关信息

• 纯度: 95%