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

• ChemBase编号: 156051
• 分子式: C19H18ClNO3
• 平均质量: 343.80412
• 单一同位素质量: 343.09752112
• SMILES: Cc1c(c2cc(ccc2n1Cc1ccc(cc1)Cl)OC)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(n2Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H18ClNO3/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: ZCEPWIDYPWMCOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03453282
• PubChem SID: 162250189; 24278299
• PubChem CID: 4059895

理论计算性质

• Acid pKa: 4.293851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0735393
• LogD (pH = 7.4): 1.3363781
• Log P: 4.30384
• 摩尔折射率: 94.3791 cm^3
• 极化性: 37.210136 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: DMSO: soluble10 mg/mL; H2O: insoluble

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

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): C19H18NO3Cl

详细说明

Sigma Aldrich - C1610

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