5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one

• ChemBase编号: 4686
• 分子式: C14H12N2O2
• 平均质量: 240.25728
• 单一同位素质量: 240.08987763
• SMILES: C1(=O)C(=c2c(=N1)ccc(c2)O)[C@@H](C)c1ccc[nH]1
• Canonical SMILES: Oc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C
• InChI: InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1
• InChIKey: VWQVBIPGKIAUGA-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-2-one
• IUPAC传统名: 5-hydroxy-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]indol-2-one
• 别名: 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE

登记号

• PubChem SID: 160968118; 99443504
• PubChem CID: 46937045

理论计算性质

JChem

• Acid pKa: 9.408829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2860273
• LogD (pH = 7.4): 1.2818476
• Log P: 1.2860812
• 摩尔折射率: 71.1374 cm^3
• 极化性: 25.686815 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.64
• LOG S: -3.21
• 溶解度: 1.48e-01 g/l

详细说明

DrugBank - DB07033

Drug information: experimental