methyl 2-[3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2-oxo-2,3-dihydro-1H-indol-1-yl]acetate

• ChemBase编号: 209624
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: C1(c2c([nH]c3c2cccc3)C)(C(=O)N(c2c1cccc2)CC(=O)OC)O
• Canonical SMILES: COC(=O)CN1c2ccccc2C(C1=O)(O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N2O4/c1-12-18(13-7-3-5-9-15(13)21-12)20(25)14-8-4-6-10-16(14)22(19(20)24)11-17(23)26-2/h3-10,21,25H,11H2,1-2H3
• InChIKey: PKQKLBABPIKCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2-oxo-2,3-dihydro-1H-indol-1-yl]acetate
• IUPAC传统名: methyl 2-[3-hydroxy-3-(2-methyl-1H-indol-3-yl)-2-oxoindol-1-yl]acetate

登记号

• PubChem SID: 164265534
• PubChem CID: 2991427

理论计算性质

• Acid pKa: 11.305162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8048693
• LogD (pH = 7.4): 1.804816
• Log P: 1.8048699
• 摩尔折射率: 95.9072 cm^3
• 极化性: 37.927288 Å^3
• 极化表面积: 82.63 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