6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid

HCID 66835218

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1256584-78-7
標準SMILES: CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)O)cc1N1CCC(N2CCOCC2)CC1
InChIKey: FNWCKBDSBRNQIL-UHFFFAOYSA-N
分子式: C30H36N4O3
平均分子量: 500.6 g/mol
単同位体質量: 500.27874101

名称と識別子

優先名称: 6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid
IUPAC: 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylic acid
英語名: 6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid
分子式: C30H36N4O3
分子量: 500.63

名称と別名

6-Cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1H-indole-3-carboxylic acid6-Cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1H-indole-3-carboxylic acid6-Cyano-2-(1-(4-ethyl-3-(4-(4-morpholinyl)-1-piperidinyl)phenyl)-1-methylethyl)-1H-indole-3-carboxylic acidRefChem:542007814-038-81256584-78-76-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-carboxylic acid1H-Indole-3-carboxylic acid, 6-cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-Aletinib impurity 10B9XL9Z8VQ3SCHEMBL898597SCHEMBL30880289

名称をさらに表示

Alectinib Impurity 9Alectinib Acid Impurity6-Cyano-2-(2-[4-ethyl-3-[4-(morpholin-4-yl)piperidin-1-yl]phenyl]propan-2-yl)-1H-indole-3-carboxylic acid

SCHEMBL30880290FNWCKBDSBRNQIL-UHFFFAOYSA-NDTXSID601109770MFCD30608839AC-30653AS-95367DB-108083N17047

データベース識別子

CAS: 1256584-78-7
PubChem CID: 66835218
DTXSID: DTXSID601109770
UNII: B9XL9Z8VQ3
EC Number: 814-038-8
Nikkaji: J3.002.124J

物性

構造計算による物性

XLogP: 3
極性表面積: 92.6 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 6
重原子数: 37
形式電荷: 0
複雑度: 841

物理化学的性質

沸点: 725.9 · 725.9±60.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
酸解離定数(Pka): 3.18 · 3.18±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationStatus: Active Update: 22-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/19399

Hazard Classes and CategoriesNot Classified

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 1 件

使用6-Cyano-2-[1-[4-ethyl-3-[4-(4-morpholinyl)-1-piperidinyl]phenyl]-1-methylethyl]-1H-indole-3-carboxylic Acid is an intermediate of Alectinib (C183360), a highly selective and potent anaplastic lymphoma kinase (ALK) inhibitor capable of blocking the resistant gatekeeper mutant, which results in reduced cell growth.