CAS 136694-18-3 Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate (HCID 15225389)

基本情報

CAS: 136694-18-3
標準SMILES: COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VFRXMMIRFNYCEH-UHFFFAOYSA-N
分子式: C35H37ClN2O3S
平均分子量: 601.2 g/mol
単同位体質量: 600.2213419

名称と識別子

優先名称: Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate
IUPAC: methyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
英語名: 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester
分子式: C35H37ClN2O3S
分子量: 601.2

名称と別名

136694-18-3Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoatemethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-alpha,alpha-dimethyl-5-(2-quinolinylmethoxy)-, methyl esterMethyl3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoateVFRXMMIRFNYCEH-UHFFFAOYSA-NSCHEMBL9185735DTXSID50570263DB-343447Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2 -yl)-2,2-dimethylpropanoatemethyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-yl methoxy) indol-2-yl]-2,2-dimethylpropanoateMethyl 3-[N-(p-chlorobenzyl)-3-(t-butylthio)-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

名称をさらに表示

1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester

物性

構造計算による物性

XLogP: 8.5
極性表面積: 78.7 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 11
重原子数: 42
形式電荷: 0
複雑度: 888

物理化学的性質

融点: 170 · 170-172 °C
沸点: 723.8 · 723.8±60.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
酸解離定数(Pka): 3.81 · 3.81±0.48(Predicted)
外見: powder
InChIKey: VFRXMMIRFNYCEH-UHFFFAOYSA-N
SMILES: S(C(C)(C)C)c1c2c([n](c1CC(C)(C)C(=O)OC)Cc5ccc(cc5)Cl)ccc(c2)OCc3nc4c(cc3)cccc4

安全と法規制

安全データ

wgk: WGK 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用This product is Informer compound X18 of the Aryl halide chemistry informer library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S.. Inc., Kennilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.