1H-인돌-2-프로판산,1-[(4-클로로페닐)메틸]-3-[(1,1-디메틸에틸)티오]-α,α-디메틸-5-(2-퀴놀리닐메톡시)-,메틸에스테르

Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

HCID 15225389

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 136694-18-3
표준 SMILES: COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
InChIKey: VFRXMMIRFNYCEH-UHFFFAOYSA-N
분자식: C35H37ClN2O3S
평균 분자량: 601.2 g/mol
단동위원소 질량: 600.2213419

이름 및 식별자

우선 이름: 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
현지명: 1H-인돌-2-프로판산,1-[(4-클로로페닐)메틸]-3-[(1,1-디메틸에틸)티오]-α,α-디메틸-5-(2-퀴놀리닐메톡시)-,메틸에스테르
영어명: 1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester
분자식: C35H37ClN2O3S
분자량: 601.2

이름 및 동의어

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

이름 더 보기

1H-인돌-2-프로판산,1-[(4-클로로페닐)메틸]-3-[(1,1-디메틸에틸)티오]-α,α-디메틸-5-(2-퀴놀리닐메톡시)-,메틸에스테르1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)Methyl]-3-[(1,1-diMethylethyl)thio]-α,α-diMethyl-5-(2-quinolinylMethoxy)-, Methyl ester

Methyl 3-{3-(tert-butylsulfanyl)-1-[(4-chlorophenyl)methyl]-5-[(quinolin-2-yl)methoxy]-1H-indol-2-yl}-2,2-dimethylpropanoate

데이터베이스 식별자

CAS: 136694-18-3
PubChem CID: 15225389
DTXSID: DTXSID50570263
Nikkaji: J1.170.462J

물성

구조 계산 물성

XLogP: 8.5
극성 표면적: 78.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 11
무거운 원자 수: 42
형식 전하: 0
복잡도: 888

물리화학적 성질

녹는점: 170 · 170-172 °C
끓는 점: 723.8 · 723.8±60.0 °C(Predicted)
밀도: 1.18 · 1.18±0.1 g/cm3(Predicted)
산도 계수 (pKa): 3.81 · 3.81±0.48(Predicted)
물리적 상태: 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

안전 및 규제

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도This 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.