ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

• ChemBase编号: 6294
• 分子式: C15H13Cl2N3O2
• 平均质量: 338.18862
• 单一同位素质量: 337.03848203
• SMILES: CCOC(=O)c1n(C)c2c(Cl)c(Cl)ccc2c1/C(=C\N)/C#N
• Canonical SMILES: CCOC(=O)c1c(/C(=C\N)/C#N)c2c(n1C)c(Cl)c(cc2)Cl
• InChI: InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-
• InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate
• IUPAC传统名: ethyl 3-[(1E)-2-amino-1-cyanoeth-1-en-1-yl]-6,7-dichloro-1-methylindole-2-carboxylate
• 别名: ethyl 3-[(E)-2-amino-1-cyanoethenyl]-6,7-dichloro-1-methyl-1H-indole-2-carboxylate

登记号

• PubChem SID: 162103431
• PubChem CID: 44237094

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0087216
• LogD (pH = 7.4): 3.008869
• Log P: 3.0088706
• 摩尔折射率: 86.6022 cm^3
• 极化性: 33.711105 Å^3
• 极化表面积: 81.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.53
• LOG S: -3.97
• 溶解度: 3.59e-02 g/l

详细说明

DrugBank - DB08691

Drug information: experimental