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

• ChemBase编号: 1544
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(c(Cl)cc2c(c1)cc([nH]2)c1cccc(OC2CCCC2)c1[O-])C(=[NH2+])N
• Canonical SMILES: [O-]c1c(cccc1c1[nH]c2c(c1)cc(c(c2)Cl)C(=[NH2+])N)OC1CCCC1
• InChI: InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
• InChIKey: QXAURVOBXQBPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[amino(iminiumyl)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzen-1-olate
• IUPAC传统名: 2-{5-[amino(iminio)methyl]-6-chloro-1H-indol-2-yl}-6-(cyclopentyloxy)benzenolate
• 别名: CRA_10991

登记号

• PubChem SID: 160965001; 46506699
• PubChem CID: 447488

理论计算性质

JChem

• Acid pKa: 9.490082
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6495558
• LogD (pH = 7.4): 2.0270731
• Log P: 3.5891562
• 摩尔折射率: 124.8431 cm^3
• 极化性: 41.830517 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: 1.81
• LOG S: -6.2
• 溶解度: 2.64e-04 g/l

详细说明

DrugBank - DB01771

Drug information: experimental