2-{1-[(4-fluorophenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid

• ChemBase编号: 155759
• 分子式: C19H18FNO3
• 平均质量: 327.3495232
• 单一同位素质量: 327.12707166
• SMILES: Cc1c(c2cc(ccc2n1Cc1ccc(cc1)F)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(n2Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H18FNO3/c1-12-16(10-19(22)23)17-9-15(24-2)7-8-18(17)21(12)11-13-3-5-14(20)6-4-13/h3-9H,10-11H2,1-2H3,(H,22,23)
• InChIKey: DIGWWZCEDODOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-methoxy-2-methyl-1H-indol-3-yl}acetic acid
• IUPAC传统名: {1-[(4-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl}acetic acid
• 别名: 1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid

登记号

• MDL号: MFCD03452919
• PubChem SID: 162249897; 24278434
• PubChem CID: 3448892

理论计算性质

• Acid pKa: 4.2090516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5323746
• LogD (pH = 7.4): 0.8152201
• Log P: 3.8424973
• 摩尔折射率: 89.7907 cm^3
• 极化性: 35.002132 Å^3
• 极化表面积: 51.46 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: H2O: ≥18 mg/mL
• 外观: off-white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... ABCC1(4363)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H18NFO3

详细说明

Sigma Aldrich - F2927

Biochem/physiol Actions
Putative inhibitor of multidrug resistance-associated protein 1 (MRP1).
Other Notes
N-benzoyl analog of indomethacin