4-[[5-[[(사이클로펜틸옥시)카르보닐]a미노]-1-메틸-1H-인돌-3-일]메틸]-3-메톡시-벤조산메틸에스테르

Methyl 4-((5-(((cyclopentyloxy)carbonyl)amino)-1-methyl-1H-indol-3-yl)methyl)-3-methoxybenzoate

HCID 11453373

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 107754-19-8
표준 SMILES: COC(=O)c1ccc(Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1
InChIKey: QVOFWGVAMUSZGP-UHFFFAOYSA-N
분자식: C25H28N2O5
평균 분자량: 436.5 g/mol

이름 및 식별자

우선 이름: Methyl 4-((5-(((cyclopentyloxy)carbonyl)amino)-1-methyl-1H-indol-3-yl)methyl)-3-methoxybenzoate
IUPAC: methyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoate
현지명: 4-[[5-[[(사이클로펜틸옥시)카르보닐]a미노]-1-메틸-1H-인돌-3-일]메틸]-3-메톡시-벤조산메틸에스테르
영어명: 4-[[5-[[(Cyclopentyloxy)carbonyl]aMino]-1-Methyl-1H-indol-3-yl]Methyl]-3-Methoxy-benzoic Acid Methyl Ester
분자식: C25H28N2O5
분자량: 436.5

이름 및 동의어

107754-19-8S7E97V46PNMethyl 4-((5-(((cyclopentyloxy)carbonyl)amino)-1-methyl-1H-indol-3-yl)methyl)-3-methoxybenzoateBenzoic acid, 4-((5-(((cyclopentyloxy)carbonyl)amino)-1-methyl-1H-indol-3-yl)methyl)-3-methoxy-, methyl esterRefChem:201701UNII-S7E97V46PN4-[[5-[[(Cyclopentyloxy)carbonyl]amino]-1-methyl-1H-indol-3-yl]methyl]-3-methoxy-benzoic Acid Methyl Estermethyl 4-[[5-(cyclopentyloxycarbonylamino)-1-methylindol-3-yl]methyl]-3-methoxybenzoatemethyl 4-[5-(cyclopentyloxycarbonyl)amino-1-methyl-indol-3-ylmethyl]-3-methoxybenzoate4-[[5-[[(Cyclopentyloxy)carbonyl]amino]-1-methyl-1H-indol-3-yl]methyl]-3-methoxy-benzoic Acid MethylQVOFWGVAMUSZGP-UHFFFAOYSA-NSCHEMBL3642474

이름 더 보기

4-[[5-[[(사이클로펜틸옥시)카르보닐]a미노]-1-메틸-1H-인돌-3-일]메틸]-3-메톡시-벤조산메틸에스테르Zafirlukast Impurity 2Benzoic acid, 4-[[5-[[(cyclopentyloxy)carbonyl]amino]-1-methyl-1H-indol-3-yl]methyl]-3-methoxy-, methyl ester

CHEMBL4284399Zafirlukast Methyl Ester ImpurityDB-370870methyl 4-(5-cyclopentyloxycarbonylamino-1-methylindol-3-ylmethyl)-3-methoxybenzoatemethyl 4-[5-(cyclo-pentyloxycarbonyl)amino-1-methylindol-3-ylmethyl]-3-methoxybenzoatemethyl 4-[5-(cyclopentyloxycarbonyl)amino-1-methylindol-3-ylmethyl]-3 methoxybenzoateMethyl 4-[5-(cyclopentyloxycarbonyl)amino-1-methylindol-3-ylmethyl]-3-methoxybenzoate{3-[2-methoxy-4-methoxycarbonyl-benzyl]-1-methyl-1H-indol-5-yl}-carbamic acid cyclopentyl ester

데이터베이스 식별자

CAS: 107754-19-8
PubChem CID: 11453373
ChEMBL: CHEMBL4284399
UNII: S7E97V46PN
Nikkaji: J3.129.301D

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 78.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 32
형식 전하: 0
복잡도: 652

물리화학적 성질

녹는점: 128 · 128-132 °C
끓는 점: 581.9 · 581.9±50.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
산도 계수 (pKa): 14.52 · 14.52±0.43(Predicted)

화학 및 산업

응용 분야

용도4-[[5-[[(Cyclopentyloxy)carbonyl]amino]-1-methyl-1H-indol-3-yl]methyl]-3-methoxy-benzoic Acid Methyl Ester is an impurity of Zafirlukast (Z125000), a potent, selective and orally active cysteinyl leukotriene type 1 receptor antagonist.