methyl 4,5-dimethoxy-1-methyl-1H-indole-2-carboxylate

• ChemBase编号: 58989
• 分子式: C13H15NO4
• 平均质量: 249.2625
• 单一同位素质量: 249.10010797
• SMILES: c1(ccc2n(c(cc2c1OC)C(=O)OC)C)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C)ccc(c2OC)OC
• InChI: InChI=1S/C13H15NO4/c1-14-9-5-6-11(16-2)12(17-3)8(9)7-10(14)13(15)18-4/h5-7H,1-4H3
• InChIKey: NDVOBVBQUFGGSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,5-dimethoxy-1-methyl-1H-indole-2-carboxylate
• IUPAC传统名: methyl 4,5-dimethoxy-1-methylindole-2-carboxylate
• 别名: Methyl 4,5-dimethoxy-1-methyl-1H-indole-2-carboxylate

登记号

• MDL号: MFCD07364593
• PubChem SID: 162063752
• PubChem CID: 4777729

理论计算性质

• LogD (pH = 7.4): 1.9038194
• Log P: 1.9038194
• 摩尔折射率: 66.8704 cm^3
• 极化性: 26.76018 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9038194

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false