2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate

• ChemBase编号: 2871
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(ccc2c(c1)cc([nH]2)c1cccc(OC2CCCC2)c1[O-])C(=[NH2+])N
• Canonical SMILES: [O-]c1c(cccc1c1cc2c([nH]1)ccc(c2)C(=[NH2+])N)OC1CCCC1
• InChI: InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)
• InChIKey: CFSQPEBVGUSQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzenolate
• 别名: CRA_10433

登记号

• PubChem SID: 160966318; 46508405
• PubChem CID: 447478

理论计算性质

JChem

• Acid pKa: 9.6552725
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0419135
• LogD (pH = 7.4): 1.285312
• Log P: 3.0064275
• 摩尔折射率: 120.0383 cm^3
• 极化性: 39.995804 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.34
• LOG S: -5.59
• 溶解度: 1.00e-03 g/l

详细说明

DrugBank - DB03173

Drug information: experimental