methyl 3-{2-cyano-2-[(quinolin-5-yl)carbamoyl]ethyl}-1H-indole-4-carboxylate

• ChemBase编号: 224771
• 分子式: C23H18N4O3
• 平均质量: 398.41402
• 单一同位素质量: 398.13789046
• SMILES: c1(c2c(C(=O)OC)cccc2[nH]c1)CC(C(=O)Nc1c2c(nccc2)ccc1)C#N
• Canonical SMILES: N#CC(C(=O)Nc1cccc2c1cccn2)Cc1c[nH]c2c1c(ccc2)C(=O)OC
• InChI: InChI=1S/C23H18N4O3/c1-30-23(29)17-5-2-9-20-21(17)15(13-26-20)11-14(12-24)22(28)27-19-8-3-7-18-16(19)6-4-10-25-18/h2-10,13-14,26H,11H2,1H3,(H,27,28)
• InChIKey: CLZHRMKKIMTMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-cyano-2-[(quinolin-5-yl)carbamoyl]ethyl}-1H-indole-4-carboxylate
• IUPAC传统名: methyl 3-{2-cyano-2-[(quinolin-5-yl)carbamoyl]ethyl}-1H-indole-4-carboxylate

登记号

• PubChem SID: 164280681
• PubChem CID: 52994381

理论计算性质

• Acid pKa: 8.561517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5187984
• LogD (pH = 7.4): 3.513479
• Log P: 3.542386
• 摩尔折射率: 112.548 cm^3
• 极化性: 44.58184 Å^3
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds