1-[2-(1H-indol-3-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)pyrrolidine-2,5-dione

• ChemBase编号: 198773
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: N1(C(=O)C(c2cn(c3c2cccc3)C)CC1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CC(C(=O)N1CCc1c[nH]c2c1cccc2)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H21N3O2/c1-25-14-19(17-7-3-5-9-21(17)25)18-12-22(27)26(23(18)28)11-10-15-13-24-20-8-4-2-6-16(15)20/h2-9,13-14,18,24H,10-12H2,1H3
• InChIKey: RJNKSWLRRCDLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-indol-3-yl)ethyl]-3-(1-methyl-1H-indol-3-yl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(1H-indol-3-yl)ethyl]-3-(1-methylindol-3-yl)pyrrolidine-2,5-dione

登记号

• PubChem SID: 164254683
• PubChem CID: 4616176

理论计算性质

• Acid pKa: 16.154858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.341329
• LogD (pH = 7.4): 3.341329
• Log P: 3.341329
• 摩尔折射率: 108.2849 cm^3
• 极化性: 43.741814 Å^3
• 极化表面积: 58.1 Å^2
• 可自由旋转的化学键: 4
• 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