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

• ChemBase编号: 279194
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(c(n(c2c1cc(cc2)O)C1CCCC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)cc2)C1CCCC1
• InChI: InChI=1S/C17H21NO3/c1-3-21-17(20)16-11(2)18(12-6-4-5-7-12)15-9-8-13(19)10-14(15)16/h8-10,12,19H,3-7H2,1-2H3
• InChIKey: GVXMCVJJILJXGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05857874
• PubChem SID: 164335104
• PubChem CID: 1508762

理论计算性质

• Acid pKa: 9.49149
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9066226
• LogD (pH = 7.4): 3.903185
• Log P: 3.9066668
• 摩尔折射率: 82.3589 cm^3
• 极化性: 32.567394 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

• 熔点: 228 - 230°C
• 疏水性(logP): 4.92

产品相关信息

• 纯度: 95%