ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate

• ChemBase编号: 120606
• 分子式: C18H17NO2
• 平均质量: 279.33308
• 单一同位素质量: 279.12592879
• SMILES: c1([nH]c2c(c1c1ccccc1)cccc2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1c1ccccc1)cccc2C
• InChI: InChI=1S/C18H17NO2/c1-3-21-18(20)17-15(13-9-5-4-6-10-13)14-11-7-8-12(2)16(14)19-17/h4-11,19H,3H2,1-2H3
• InChIKey: WNHVTEWLKANJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate
• 别名: ethyl 7-methyl-3-phenyl-1H-indole-2-carboxylate

登记号

• PubChem SID: 162214959
• PubChem CID: 930025

理论计算性质

• Acid pKa: 11.672411
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5129404
• LogD (pH = 7.4): 4.5129204
• Log P: 4.5129404
• 摩尔折射率: 83.9733 cm^3
• 极化性: 34.639023 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true