4-(2-carboxyethyl)-3-methyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 163792
• 分子式: C18H16N2O5
• 平均质量: 340.33004
• 单一同位素质量: 340.10592162
• SMILES: c1ccc2c(c1)/C(=C/c1c(c(c([nH]1)C(=O)O)C)CCC(=O)O)/C(=O)N2
• Canonical SMILES: OC(=O)CCc1c(/C=C/2\C(=O)Nc3c2cccc3)[nH]c(c1C)C(=O)O
• InChI: InChI=1S/C18H16N2O5/c1-9-10(6-7-15(21)22)14(19-16(9)18(24)25)8-12-11-4-2-3-5-13(11)20-17(12)23/h2-5,8,19H,6-7H2,1H3,(H,20,23)(H,21,22)(H,24,25)/b12-8-
• InChIKey: ALNIKEXQACPSPW-WQLSENKSSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-carboxyethyl)-3-methyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-(2-carboxyethyl)-3-methyl-5-{[(3Z)-2-oxo-1H-indol-3-ylidene]methyl}-1H-pyrrole-2-carboxylic acid
• 别名: 5-Carboxy-2-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-3-propanoic Acid; 5-Carboxy SU 5402

登记号

• CAS号: 258831-77-5
• PubChem SID: 162257927
• PubChem CID: 69771579

理论计算性质

• Acid pKa: 3.2970512
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0980301
• LogD (pH = 7.4): -4.076409
• Log P: 2.4384377
• 摩尔折射率: 92.4511 cm^3
• 极化性: 33.711285 Å^3
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Orange Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C182460

An intermediate in the production of SU 5402