3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-1H-indole

• ChemBase编号: 154467
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: CN1CCN(CC1)c1cccc2c1[nH]cc2S(=O)(=O)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)c1cccc2c1[nH]cc2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c1-21-10-12-22(13-11-21)17-9-5-8-16-18(14-20-19(16)17)25(23,24)15-6-3-2-4-7-15/h2-9,14,20H,10-13H2,1H3
• InChIKey: AOPYPEADLGTXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-1H-indole
• IUPAC传统名: 3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-1H-indole
• 别名: 3-benzenesulfonyl-7-(4-methyl-piperazin-1-yl)-1H-indole; 7-(4-methyl-1-piperazinyl)-3-(phenylsulfonyl)-1H-Indole; Ro4368554

登记号

• CAS号: 478082-99-4
• MDL号: MFCD16875430
• PubChem SID: 162248606
• PubChem CID: 6918682

理论计算性质

• Acid pKa: 11.564193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9911032
• LogD (pH = 7.4): 2.936264
• Log P: 2.9820058
• 摩尔折射率: 101.1554 cm^3
• 极化性: 40.766834 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: off-white powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H21N3O2S

详细说明

Sigma Aldrich - R8782

Biochem/physiol Actions
Ro4368554 is a 5-HT6 receptor antagonist. RO4368554 acts selectively at 5-HT6 receptors where it binds with a greater than 100-fold selectivity over other monoamine receptor subtypes (-log M pKi = 9.4 at 5-HT6 and 7.1 at 5-HT2A).