ethyl 5-bromo-3-methyl-1H-indole-2-carboxylate

• ChemBase编号: 120596
• 分子式: C12H12BrNO2
• 平均质量: 282.13318
• 单一同位素质量: 281.00514063
• SMILES: c1([nH]c2c(c1C)cc(cc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)cc(cc2)Br
• InChI: InChI=1S/C12H12BrNO2/c1-3-16-12(15)11-7(2)9-6-8(13)4-5-10(9)14-11/h4-6,14H,3H2,1-2H3
• InChIKey: GOXWQFATJUZNBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214949
• PubChem CID: 616662

理论计算性质

• Acid pKa: 12.3955145
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6344678
• LogD (pH = 7.4): 3.634464
• Log P: 3.6344678
• 摩尔折射率: 66.4599 cm^3
• 极化性: 26.293747 Å^3
• 极化表面积: 42.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true