1,3-diethyl 2-[(1-methyl-1H-indol-3-yl)methylidene]propanedioate

• ChemBase编号: 121391
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: C(=Cc1cn(c2c1cccc2)C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1cn(c2c1cccc2)C)C(=O)OCC
• InChI: InChI=1S/C17H19NO4/c1-4-21-16(19)14(17(20)22-5-2)10-12-11-18(3)15-9-7-6-8-13(12)15/h6-11H,4-5H2,1-3H3
• InChIKey: XSZKOWMCJJXDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[(1-methyl-1H-indol-3-yl)methylidene]propanedioate
• IUPAC传统名: 1,3-diethyl 2-[(1-methylindol-3-yl)methylidene]propanedioate
• 别名: diethyl 2-((1-methyl-1H-indol-3-yl)methylene)malonate

登记号

• PubChem SID: 162215744
• PubChem CID: 1987482

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.517838
• LogD (pH = 7.4): 3.517838
• Log P: 3.517838
• 摩尔折射率: 84.1528 cm^3
• 极化性: 33.38087 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true