6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

• ChemBase编号: 310497
• 分子式: C12H12BrNO2
• 平均质量: 282.13318
• 单一同位素质量: 281.00514063
• SMILES: n1(c2c(c(c1C)C=O)cc(c(c2)Br)OC)C
• Canonical SMILES: COc1cc2c(cc1Br)n(c(c2C=O)C)C
• InChI: InChI=1S/C12H12BrNO2/c1-7-9(6-15)8-4-12(16-3)10(13)5-11(8)14(7)2/h4-6H,1-3H3
• InChIKey: XTMHKTBAZOISCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde
• IUPAC传统名: 6-bromo-5-methoxy-1,2-dimethylindole-3-carbaldehyde
• 别名: 6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

登记号

• CAS号: 111083-32-0
• MDL号: MFCD05864564

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8188288
• LogD (pH = 7.4): 2.8188288
• Log P: 2.8188288
• 摩尔折射率: 67.8609 cm^3
• 极化性: 26.210918 Å^3
• 极化表面积: 31.23 Å^2