4-chloro-3-hydroxy-3-(1H-indol-3-yl)-7-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 210746
• 分子式: C17H13ClN2O2
• 平均质量: 312.75032
• 单一同位素质量: 312.06655535
• SMILES: C1(c2c[nH]c3c2cccc3)(c2c(NC1=O)c(ccc2Cl)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)c1c[nH]c3c1cccc3)c(Cl)ccc2C
• InChI: InChI=1S/C17H13ClN2O2/c1-9-6-7-12(18)14-15(9)20-16(21)17(14,22)11-8-19-13-5-3-2-4-10(11)13/h2-8,19,22H,1H3,(H,20,21)
• InChIKey: SOYPJNLMFJRQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-hydroxy-3-(1H-indol-3-yl)-7-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 4-chloro-3-hydroxy-3-(1H-indol-3-yl)-7-methyl-1H-indol-2-one

登记号

• PubChem SID: 164266656
• PubChem CID: 2991440

理论计算性质

• Acid pKa: 11.075347
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2348301
• LogD (pH = 7.4): 3.2347405
• Log P: 3.2348313
• 摩尔折射率: 86.6339 cm^3
• 极化性: 33.509262 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 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