2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzen-1-olate

• ChemBase编号: 3828
• 分子式: C16H14BrN3O
• 平均质量: 344.20586
• 单一同位素质量: 343.03202408
• SMILES: c1(ccc2c(c1)cc([nH]2)c1cc(C)cc(c1[O-])Br)C(=[NH2+])N
• Canonical SMILES: Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=[NH2+])N)[O-]
• InChI: InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
• InChIKey: BVTBOJXEAPSOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-bromo-4-methylbenzenolate
• 别名: CRA_9076

登记号

• PubChem SID: 160967265; 46507467
• PubChem CID: 447508

理论计算性质

JChem

• Acid pKa: 8.188643
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.2258891
• LogD (pH = 7.4): 2.409081
• Log P: 3.2118003
• 摩尔折射率: 109.8259 cm^3
• 极化性: 35.184097 Å^3
• 极化表面积: 90.46 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: 1.21
• LOG S: -5.45
• 溶解度: 1.41e-03 g/l

详细说明

DrugBank - DB04215

Drug information: experimental