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

• ChemBase编号: 58605
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)OC)/N=C/N(C)C
• Canonical SMILES: COC(=O)c1[nH]c2c(c1/N=C/N(C)C)cc(cc2)C
• InChI: InChI=1S/C14H17N3O2/c1-9-5-6-11-10(7-9)12(15-8-17(2)3)13(16-11)14(18)19-4/h5-8,16H,1-4H3/b15-8+
• InChIKey: OLTADUJDNGJVKR-OVCLIPMQSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15146535
• PubChem SID: 162063368
• PubChem CID: 46318396

理论计算性质

• Acid pKa: 10.202006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42384988
• LogD (pH = 7.4): 1.5149689
• Log P: 2.115185
• 摩尔折射率: 76.9429 cm^3
• 极化性: 29.099 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 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