4-[[5-[[(シクロペンチルオキシ)カルボニル]アミノ]-1-メチル-1H-インドール-3-イル]メチル]-3-メトキシ-安息香酸メチルエステル

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

HCID 11453373

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 107754-19-8
標準SMILES: COC(=O)c1ccc(Cc2cn(C)c3ccc(NC(=O)OC4CCCC4)cc23)c(OC)c1
InChIKey: QVOFWGVAMUSZGP-UHFFFAOYSA-N
分子式: C25H28N2O5
平均分子量: 436.5 g/mol

名称と識別子

優先名称: 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
現地名: 4-[[5-[[(シクロペンチルオキシ)カルボニル]アミノ]-1-メチル-1H-インドール-3-イル]メチル]-3-メトキシ-安息香酸メチルエステル
英語名: 4-[[5-[[(Cyclopentyloxy)carbonyl]aMino]-1-Methyl-1H-indol-3-yl]Methyl]-3-Methoxy-benzoic Acid Methyl Ester
分子式: C25H28N2O5
分子量: 436.5

名称と別名

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

名称をさらに表示

4-[[5-[[(シクロペンチルオキシ)カルボニル]アミノ]-1-メチル-1H-インドール-3-イル]メチル]-3-メトキシ-安息香酸メチルエステルZafirlukast 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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.6
極性表面積: 78.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 8
重原子数: 32
形式電荷: 0
複雑度: 652

物理化学的性質

融点: 128 · 128-132 °C
沸点: 581.9 · 581.9±50.0 °C(Predicted)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
酸解離定数(Pka): 14.52 · 14.52±0.43(Predicted)

化学と産業

応用分野

使用4-[[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.