methyl 1-cyclopropyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

• ChemBase编号: 252248
• 分子式: C14H15NO3
• 平均质量: 245.2738
• 单一同位素质量: 245.10519335
• SMILES: c1(c(n(c2c1cc(cc2)O)C1CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2cc(O)ccc2n(c1C)C1CC1
• InChI: InChI=1S/C14H15NO3/c1-8-13(14(17)18-2)11-7-10(16)5-6-12(11)15(8)9-3-4-9/h5-7,9,16H,3-4H2,1-2H3
• InChIKey: FPLKUWNSSOMXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-cyclopropyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
• IUPAC传统名: methyl 1-cyclopropyl-5-hydroxy-2-methylindole-3-carboxylate
• 别名: methyl 1-cyclopropyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

登记号

• MDL号: MFCD08262836
• PubChem SID: 164308158
• PubChem CID: 9504095

理论计算性质

• Acid pKa: 9.491494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6606774
• LogD (pH = 7.4): 2.6572397
• Log P: 2.6607213
• 摩尔折射率: 68.4083 cm^3
• 极化性: 27.03839 Å^3
• 极化表面积: 51.46 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

• 熔点: 193 - 195°C
• 疏水性(logP): 3.273

产品相关信息

• 纯度: 95%