2-(3-cyano-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 190044
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: n1(cc(c2c1cccc2)C#N)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1cn(c2c1cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26)
• InChIKey: PZRZOAZHORPBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-1H-indol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-cyanoindol-1-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164245954
• PubChem CID: 648226

理论计算性质

• Acid pKa: 14.745509
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1583931
• LogD (pH = 7.4): 3.1583931
• Log P: 3.1583931
• 摩尔折射率: 101.0204 cm^3
• 极化性: 40.81546 Å^3
• 极化表面积: 73.61 Å^2
• 可自由旋转的化学键: 5
• 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