methyl 2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylate

• ChemBase编号: 124116
• 分子式: C11H13NO3
• 平均质量: 207.22582
• 单一同位素质量: 207.08954328
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C11H13NO3/c1-6-9(11(14)15-2)10-7(12-6)4-3-5-8(10)13/h12H,3-5H2,1-2H3
• InChIKey: VEDDCPIBVHUOGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylate
• IUPAC传统名: methyl 2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxylate
• 别名: methyl 2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylate

登记号

• PubChem SID: 162218469
• PubChem CID: 30033214

理论计算性质

• Acid pKa: 10.784554
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3281387
• LogD (pH = 7.4): 1.3279836
• Log P: 1.3281407
• 摩尔折射率: 56.292 cm^3
• 极化性: 20.953503 Å^3
• 极化表面积: 59.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true