1-methyl-2-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-indole-3-carbaldehyde

• ChemBase编号: 100684
• 分子式: C17H12F3NOS
• 平均质量: 335.3434896
• 单一同位素质量: 335.05916967
• SMILES: n1(c2c(cccc2)c(c1Sc1cc(ccc1)C(F)(F)F)C=O)C
• Canonical SMILES: O=Cc1c(Sc2cccc(c2)C(F)(F)F)n(c2c1cccc2)C
• InChI: InChI=1S/C17H12F3NOS/c1-21-15-8-3-2-7-13(15)14(10-22)16(21)23-12-6-4-5-11(9-12)17(18,19)20/h2-10H,1H3
• InChIKey: MQLWZRFIOJNWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-indole-3-carbaldehyde
• IUPAC传统名: 1-methyl-2-{[3-(trifluoromethyl)phenyl]sulfanyl}indole-3-carbaldehyde
• 别名: 1-Methyl-2-[3-(trifluoromethyl)phenylthio]indole-3-carboxaldehyde

登记号

• MDL号: MFCD01568347
• PubChem SID: 162086631
• PubChem CID: 2775661

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.1640754
• LogD (pH = 7.4): 5.1640754
• Log P: 5.1640754
• 摩尔折射率: 86.5363 cm^3
• 极化性: 32.76403 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 165-167°C

安全信息

• 保存注意事项: Irritant