methyl 5,6-dimethoxy-1-methyl-1H-indole-2-carboxylate

• ChemBase编号: 35993
• 分子式: C13H15NO4
• 平均质量: 249.2625
• 单一同位素质量: 249.10010797
• SMILES: c1(c(cc2n(c(cc2c1)C(=O)OC)C)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)cc(n2C)C(=O)OC
• InChI: InChI=1S/C13H15NO4/c1-14-9-7-12(17-3)11(16-2)6-8(9)5-10(14)13(15)18-4/h5-7H,1-4H3
• InChIKey: RINMKDRQCGQUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5,6-dimethoxy-1-methyl-1H-indole-2-carboxylate
• IUPAC传统名: methyl 5,6-dimethoxy-1-methylindole-2-carboxylate
• 别名: Methyl 5,6-dimethoxy-1-methyl-1H-indole-2-carboxylate

登记号

• MDL号: MFCD07364632
• PubChem SID: 160999300
• PubChem CID: 4777769

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9038194
• LogD (pH = 7.4): 1.9038194
• Log P: 1.9038194
• 摩尔折射率: 66.8704 cm^3
• 极化性: 26.75602 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false