N-[3-fluoro-5-(pyridin-3-yl)phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide

• ChemBase编号: 153175
• 分子式: C22H17F4N3O2
• 平均质量: 431.3828928
• 单一同位素质量: 431.12568968
• SMILES: COc1cc2c(cc1C(F)(F)F)N(CC2)C(=O)Nc1cc(cc(c1)F)c1cccnc1
• Canonical SMILES: COc1cc2CCN(c2cc1C(F)(F)F)C(=O)Nc1cc(F)cc(c1)c1cccnc1
• InChI: InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)
• InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(pyridin-3-yl)phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxamide
• IUPAC传统名: N-[3-fluoro-5-(pyridin-3-yl)phenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
• 别名: N-[3-Fluoro-5-(3-pyridinyl)phenyl]-2,3-dihydro-5-methoxy-6-(trifluoromethyl)-1H-indole-1-carboxamide; SB 228357

登记号

• CAS号: 181629-93-6
• MDL号: MFCD00950378
• PubChem SID: 162247314
• PubChem CID: 443390

理论计算性质

• Acid pKa: 11.29586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2594194
• LogD (pH = 7.4): 4.3142314
• Log P: 4.315042
• 摩尔折射率: 108.1109 cm^3
• 极化性: 40.309185 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble ~8 mg/mL; H2O: insoluble
• 外观: white solid

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... HTR2B(3357), HTR2C(3358)

产品相关信息

• 纯度: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C22H17F4N3O2

详细说明

Sigma Aldrich - S2318

Biochem/physiol Actions
Selective 5-HT2B/2C serotonin receptor antagonist
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline