N-[2-(1H-indol-3-ylformamido)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 221997
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)c1n(c2c(c1)cccc2)C
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-25-18-9-5-2-6-14(18)12-19(25)21(27)23-11-10-22-20(26)16-13-24-17-8-4-3-7-15(16)17/h2-9,12-13,24H,10-11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: NYMBZOFZPUBOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-ylformamido)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-ylformamido)ethyl]-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164277907
• PubChem CID: 39377520

理论计算性质

• Acid pKa: 12.41666
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.2648003
• LogD (pH = 7.4): 2.2647965
• Log P: 2.2648005
• 摩尔折射率: 105.0444 cm^3
• 极化性: 41.47726 Å^3
• 极化表面积: 78.92 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