1,2-dimethyl-5-(propan-2-yloxy)-1H-indole-3-carbaldehyde

• ChemBase编号: 124812
• 分子式: C14H17NO2
• 平均质量: 231.29028
• 单一同位素质量: 231.12592879
• SMILES: c1(c(n(c2c1cc(OC(C)C)cc2)C)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1cc(cc2)OC(C)C)C
• InChI: InChI=1S/C14H17NO2/c1-9(2)17-11-5-6-14-12(7-11)13(8-16)10(3)15(14)4/h5-9H,1-4H3
• InChIKey: PFCIPLIXPHCFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-5-(propan-2-yloxy)-1H-indole-3-carbaldehyde
• IUPAC传统名: 5-isopropoxy-1,2-dimethylindole-3-carbaldehyde
• 别名: 5-isopropoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

登记号

• PubChem SID: 162219165
• PubChem CID: 50874375

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8234591
• LogD (pH = 7.4): 2.8234591
• Log P: 2.8234591
• 摩尔折射率: 69.4055 cm^3
• 极化性: 27.173677 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true