(R)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)vinyl)-1H-indole (HCID 53400889)

基本情報

標準SMILES: CN1CCCC1Cc1c[nH]c2ccc(C=CS(=O)(=O)c3ccccc3)cc12
InChIKey: MJICWWOZPCLNBP-UHFFFAOYSA-N
分子式: C22H24N2O2S
平均分子量: 380.5 g/mol
単同位体質量: 380.15584919

名称と識別子

優先名称: (R)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)vinyl)-1H-indole
IUPAC: 5-[2-(benzenesulfonyl)ethenyl]-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole

名称と別名

180637-89-2(R)-3-((1-Methylpyrrolidin-2-yl)methyl)-5-(2-(phenylsulfonyl)vinyl)-1H-indoleSCHEMBL505790(R)-5-(2-benzenesulphonylethenyl)-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indoleR-5-(2-Benzenesulphonylethenyl)-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indoleNS00008121

データベース識別子

PubChem CID: 53400889

物性

構造計算による物性

XLogP: 4.1
極性表面積: 61.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 27
形式電荷: 0
複雑度: 621

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]；H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P319, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3605

Status: Active Update: 19-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20535

Hazard Classes and Categories · 4 件

Acute Tox. 4 (100%)；Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；STOT RE 2 (100%)

Acute toxicity - category 4；Specific target organ toxicity (repeated exposure) - category 2；Eye damage - category 1；Skin sensitisation - category 1

Acute Tox. 4 *；STOT RE 2 *；Eye Dam. 1；Skin Sens. 1

法規制情報