Indomethacin farnesil

HCID 5282183CAS 85801-02-1

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CFIGYZZVJNJVDQ-LMJOQDENSA-N
分子式: C34H40ClNO4
平均分子量: 562.1 g/mol
単同位体質量: 561.26458644

概要

Indomethacin farnesil is a N-acylindole.

名称と識別子

優先名称: Indomethacin farnesil
IUPAC: [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

名称と別名

Indomethacin farnesilindometacin farnesilInfreeDTXSID9057844E-0710MB2386WGG8DTXCID0031633RefChem:1482221H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-, (2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl ester811-837-385801-02-13,7,11-Trimethyldodeca-2,6,10-trien-1-yl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate

名称をさらに表示

Indometacin farnesil [JAN]MFCD00870661C34H40ClNO4[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetateIndometacin farnesil (JAN)Infree (TN)UNII-MB2386WGG8E 0710; IM-F; Indometacin farnesil

データベース識別子

CAS: 85801-02-1
PubChem CID: 5282183
DTXSID: DTXSID9057844
ChEMBL: CHEMBL3186966
ChEBI: CHEBI:31698
UNII: MB2386WGG8
EC Number: 811-837-3
Nikkaji: J23.009J、J354.991G

物性

構造計算による物性

XLogP: 9.8
極性表面積: 57.5 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 13
重原子数: 40
形式電荷: 0
複雑度: 928

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

化学と産業

薬理情報

MeSH Pharmacological ClassificationSubstances that reduce or suppress INFLAMMATION.