ethyl 2-[2-methyl-5-(propan-2-yl)-1H-indol-3-yl]acetate

• ChemBase编号: 84831
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: [nH]1c(c(c2c1ccc(c2)C(C)C)CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)Cc1c(C)[nH]c2c1cc(cc2)C(C)C
• InChI: InChI=1S/C16H21NO2/c1-5-19-16(18)9-13-11(4)17-15-7-6-12(10(2)3)8-14(13)15/h6-8,10,17H,5,9H2,1-4H3
• InChIKey: BNUITOLAXDUGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-methyl-5-(propan-2-yl)-1H-indol-3-yl]acetate
• IUPAC传统名: ethyl 2-(5-isopropyl-2-methyl-1H-indol-3-yl)acetate
• 别名: ethyl 2-(5-isopropyl-2-methyl-1H-indol-3-yl)acetate

登记号

• MDL号: MFCD01935742
• PubChem SID: 162071947
• PubChem CID: 2794945

理论计算性质

• Acid pKa: 15.461078
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6570287
• LogD (pH = 7.4): 3.6570287
• Log P: 3.6570287
• 摩尔折射率: 77.3103 cm^3
• 极化性: 30.893375 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true