기본 정보
- CAS
261766-32-9- 표준 SMILES
COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1- InChIKey
VYDBTNADENXYSN-UHFFFAOYSA-N- 분자식
- C27H25ClN2O3
- 평균 분자량
- 460.9 g/mol
- 단동위원소 질량
- 460.1553704
개요
N-(2-phenylethyl)-Indomethacin amide is a N-acylindole.
이름 및 식별자
- 우선 이름
- LM-4108
- IUPAC
- 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamide
- 현지명
- N-(2-페닐에틸)-인도메타신아미드
- 영어명
- N-(2-PHENYLETHYL)-INDOMETHACIN AMIDE
- 분자식
- C27H25ClN2O3
- 분자량
- 460.95
이름 및 동의어
LM 4108LM-4108RefChem:924855261766-32-9N-(2-Phenylethyl)indomethacin AmideN-(2-phenylethyl)-Indomethacin amide2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamideCHEMBL953112-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-(2-phenylethyl)acetamide1H-Indole-3-acetamide, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-N-(2-phenylethyl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl-1H-indol-3-yl}-N-(2-phenylethyl)acetamideN-(2-Phenylethyl)indomethacinamide
이름 더 보기
N-(2-페닐에틸)-인도메타신아미드Indomethacin N-Phenylethyl ImpurityN-(2-PHENYLETHYL)-1-P-CHLOROBENZOYL-5-METHOXY-2-METHYLINDOLE-3-ACETAMIDEN-(2-PHENYLETHYL)-1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOLE-3-ACETAMIDE1-(4-Chlorobenzoyl)-5-Methoxy-2-Methyl-N-(2-phenylethyl)-1H-indole-3-acetaMide
indomethacin phenethylamideLM4108N-2PIAIndomethacin derivative, 19SCHEMBL678111SCHEMBL30036360BDBM22966DTXSID80274424
물성
구조 계산 물성
- XLogP
- 6
- 극성 표면적
- 60.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 660
물리화학적 성질
- 끓는 점
- 640.5 · 640.5±55.0 °C(Predicted)
- 밀도
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- 저장 조건
- 20 °C · −20°C
- 용해도
- 80 mg/ml · ≤80mg/ml in ethanol;10mg/ml in DMSO;14mg/ml in dimethyl formamide
- 물리적 상태
- 담황색 고체.
- 산도 계수 (pKa)
- 15.12 · 15.12±0.46(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
화학 및 산업
약리 정보
Metabolism/Metabolites
N-(2-phenylethyl)indomethacin amide has known human metabolites that include 2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]-N-(2-phenylethyl)acetamide, 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(1-hydroxy-2-phenylethyl)acetamide, and 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxy-2-phenylethyl)acetamide.
응용 분야
용도An aromatic amide of indomethacin recently reported to be a potent and selective reversible inhibitor of COX-2. Inhibits human recombinant and ovine COX-2 with IC50 of 0.06 uM and 0.125 uM, respectively
공급사11 곳
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