3-Acetylindole

HCID 12802CAS 703-80-0
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)c1c[nH]c2ccccc12
InChIKey
VUIMBZIZZFSQEE-UHFFFAOYSA-N
Molecular formula
C10H9NO
Average molar mass
159.18 g/mol
Monoisotopic mass
159.06841391

Overview

3-Acetylindole is a member of indoles.

Names & identifiers

Preferred name
3-Acetylindole
IUPAC
1-(1H-indol-3-yl)ethanone
English name
3-Acetylindole
Molecular formula
C10H9NO
Molecular weight
159.18

Names & synonyms

3-Acetylindole703-80-01-(1H-Indol-3-yl)ethanone3-Acetyl-1H-indoleEthanone, 1-(1H-indol-3-yl)-KETONE, INDOL-3-YL METHYLNSC-580840HAT270V6UDTXSID10220570NSC-47180RefChem:92826DTXCID40143061
Show more names
AI3-51299SBB003977NSC 47180NSC 5808401220_FLUKAA9750_SIGMABRN 0122579ZINC00335859
211-875-5Acetyl-3-indole1-(1H-indol-3-yl)ethan-1-one3-acetyl indole1-(1H-indol-3-yl)-ethanoneMFCD00005626Indol-3-yl methyl ketone3-Indolyl methyl ketone

Database identifiers

CAS
703-80-0
PubChem CID
12802
DTXSID
DTXSID10220570
ChEMBL
CHEMBL553944
ChEBI
CHEBI:231280
UNII
0HAT270V6U
EC Number
211-875-5
Nikkaji
J41.561H

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
32.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
12

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
188 · 188-192 °C (lit.)
Boiling point
284.68 °C · 284.68°C (rough estimate)
Density
1.1202 · 1.1202 (rough estimate)
refractive index
1.607 · 1.6070 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
DMSO; Dichloromethane; Methanol;

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationEthanone, 1-(1H-indol-3-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
rtecs
OB4520000
hs_code
29339990
Signal word
Danger
Symbol(GHS)
GHS07,GHS02

Chemistry & industry

Applications · 3 items

UsesReactant for preparation of:• ;Indole derivatives as antitumor agents1• ;Endothelin-1 antagonists2• ;Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities3• ;Inhibitors of hepatitis C NS3/4A serine protease4• ;Antibacterial agens against MDR Staphylococcus aureus strains5• ;Antimalarial agents6• ;Anti-bovine viral diarrhea virus (BVDV) agents7• ;HIV-1 integrase inhibitors8• ;Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release9

UsesReactant for preparation of:Indole derivatives as antitumor agentsEndothelin-1 antagonistsOncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activitiesInhibitors of hepatitis C NS3/4A serine proteaseAntibacterial agens against MDR Staphylococcus aureus strainsAntimalarial agentsAnti-bovine viral diarrhea virus (BVDV) agentsHIV-1 integrase inhibitorsInhibitors of NF-κB transcription regulation related to TNF-α cytokine release

Uses3-Acetylindole can be used as anti-fungal agents.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

28 records
New reaction record

Linked notes

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