methyl 3-[(E)-[(dimethylamino)methylidene]amino]-6-methoxy-1H-indole-2-carboxylate

• ChemBase编号: 58997
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1c(cc2[nH]c(c(c2c1)/N=C/N(C)C)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1/N=C/N(C)C)ccc(c2)OC
• InChI: InChI=1S/C14H17N3O3/c1-17(2)8-15-12-10-6-5-9(19-3)7-11(10)16-13(12)14(18)20-4/h5-8,16H,1-4H3/b15-8+
• InChIKey: SFLDAKIQUWYBQM-OVCLIPMQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(E)-[(dimethylamino)methylidene]amino]-6-methoxy-1H-indole-2-carboxylate
• IUPAC传统名: methyl 3-[(E)-[(dimethylamino)methylidene]amino]-6-methoxy-1H-indole-2-carboxylate
• 别名: Methyl 3-{[(1E)-(dimethylamino)methylene]amino}-6-methoxy-1H-indole-2-carboxylate

登记号

• MDL号: MFCD04021387
• PubChem SID: 162063760
• PubChem CID: 3754545

理论计算性质

• Acid pKa: 9.921338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1895741
• LogD (pH = 7.4): 1.0057278
• Log P: 1.4440925
• 摩尔折射率: 78.3649 cm^3
• 极化性: 29.85045 Å^3
• 极化表面积: 66.92 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