N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-1H-indole-3-carboxamide

• ChemBase编号: 222524
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H20N4O2/c1-25-13-17(15-7-3-5-9-19(15)25)21(27)23-11-10-22-20(26)16-12-24-18-8-4-2-6-14(16)18/h2-9,12-13,24H,10-11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: MHVPJRFKAFYIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-1H-indole-3-carboxamide
• IUPAC传统名: N-{2-[(1-methylindol-3-yl)formamido]ethyl}-1H-indole-3-carboxamide

登记号

• PubChem SID: 164278434
• PubChem CID: 39378186

理论计算性质

• Acid pKa: 12.41603
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.3447993
• LogD (pH = 7.4): 2.3447955
• Log P: 2.3447995
• 摩尔折射率: 105.1669 cm^3
• 极化性: 41.477245 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