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

• ChemBase编号: 124811
• 分子式: C15H19NO2
• 平均质量: 245.31686
• 单一同位素质量: 245.14157885
• SMILES: c1(c(n(c2c1cc(OCC(C)C)cc2)C)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1cc(OCC(C)C)cc2)C
• InChI: InChI=1S/C15H19NO2/c1-10(2)9-18-12-5-6-15-13(7-12)14(8-17)11(3)16(15)4/h5-8,10H,9H2,1-4H3
• InChIKey: PAQSBUFSZTXBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-5-(2-methylpropoxy)-1H-indole-3-carbaldehyde
• IUPAC传统名: 1,2-dimethyl-5-(2-methylpropoxy)indole-3-carbaldehyde
• 别名: 5-isobutoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

登记号

• PubChem SID: 162219164
• PubChem CID: 50875659

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2943795
• LogD (pH = 7.4): 3.2943795
• Log P: 3.2943795
• 摩尔折射率: 73.9823 cm^3
• 极化性: 29.019678 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true