ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 58606
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c([nH]c2c1cc(cc2)OC)C(=O)OCC)/N=C/N(C)C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1/N=C/N(C)C)cc(cc2)OC
• InChI: InChI=1S/C15H19N3O3/c1-5-21-15(19)14-13(16-9-18(2)3)11-8-10(20-4)6-7-12(11)17-14/h6-9,17H,5H2,1-4H3/b16-9+
• InChIKey: IMGGVJCJRUVVRX-CXUHLZMHSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-[(E)-[(dimethylamino)methylidene]amino]-5-methoxy-1H-indole-2-carboxylate
• 别名: Ethyl 3-{[(1E)-(dimethylamino)methylene]amino}-5-methoxy-1H-indole-2-carboxylate

登记号

• MDL号: MFCD00414617
• PubChem SID: 162063369
• PubChem CID: 3106028

理论计算性质

• Acid pKa: 10.230169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13083634
• LogD (pH = 7.4): 1.2716651
• Log P: 1.8009005
• 摩尔折射率: 83.1135 cm^3
• 极化性: 31.691692 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 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