N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}-1H-indole-4-carboxamide

• ChemBase编号: 222462
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCNC(=O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)NCCNC(=O)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c1-25-18-8-3-2-5-14(18)13-19(25)21(27)24-12-11-23-20(26)16-6-4-7-17-15(16)9-10-22-17/h2-10,13,22H,11-12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: GXESPUDLKYRAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-indol-2-yl)formamido]ethyl}-1H-indole-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylindol-2-yl)formamido]ethyl}-1H-indole-4-carboxamide

登记号

• PubChem SID: 164278372
• PubChem CID: 39378119

理论计算性质

• Acid pKa: 14.828072
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.2648003
• LogD (pH = 7.4): 2.2648005
• Log P: 2.2648005
• 摩尔折射率: 105.0444 cm^3
• 极化性: 41.47473 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