1-ethyl-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 308003
• 分子式: C12H12N2
• 平均质量: 184.23708
• 单一同位素质量: 184.10004839
• SMILES: c1(c(n(c2c1cccc2)CC)C)C#N
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC
• InChI: InChI=1S/C12H12N2/c1-3-14-9(2)11(8-13)10-6-4-5-7-12(10)14/h4-7H,3H2,1-2H3
• InChIKey: GISWIGCXCMKUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-ethyl-2-methylindole-3-carbonitrile
• 别名: 1-ethyl-2-methyl-1H-indole-3-carbonitrile

登记号

• CAS号: 917207-79-5
• MDL号: MFCD09723015

理论计算性质

• 极化表面积: 28.72 Å^2
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7081494
• LogD (pH = 7.4): 2.7081494
• Log P: 2.7081494
• 摩尔折射率: 57.6611 cm^3
• 极化性: 22.804081 Å^3