2-(2-hydroxyphenyl)-1H-indole-5-carboximidamide

• ChemBase编号: 2199
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: c1(ccc2c(c1)cc([nH]2)c1ccccc1O)C(=N)N
• Canonical SMILES: Oc1ccccc1c1cc2c([nH]1)ccc(c2)C(=N)N
• InChI: InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)
• InChIKey: JPGNPKIYCTXJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenyl)-1H-indole-5-carboximidamide
• IUPAC传统名: 2-(2-hydroxyphenyl)-1H-indole-5-carboximidamide
• 别名: 2-(2-Hydroxy-Phenyl)-1h-Indole-5-Carboxamidine

登记号

• PubChem SID: 160965652; 46504567
• PubChem CID: 1507; 1508

理论计算性质

JChem

• Acid pKa: 9.640586
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.1554213
• LogD (pH = 7.4): 0.0743074
• Log P: 1.7667288
• 摩尔折射率: 85.8116 cm^3
• 极化性: 30.872961 Å^3
• 极化表面积: 85.89 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: 0.79
• LOG S: -4.11
• 溶解度: 2.25e-02 g/l

详细说明

DrugBank - DB02463

Drug information: experimental