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

• ChemBase编号: 187847
• 分子式: C15H14N2O2
• 平均质量: 254.28386
• 单一同位素质量: 254.1055277
• SMILES: N1(C(=O)C(=CC1=O)C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1C=C(C(=O)N1CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H14N2O2/c1-10-8-14(18)17(15(10)19)7-6-11-9-16-13-5-3-2-4-12(11)13/h2-5,8-9,16H,6-7H2,1H3
• InChIKey: WISUQKXWLBIDAV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243757
• PubChem CID: 699124

理论计算性质

• Acid pKa: 16.15516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0952199
• LogD (pH = 7.4): 2.0952199
• Log P: 2.0952199
• 摩尔折射率: 73.0593 cm^3
• 极化性: 28.736012 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds