1-(4-methyl-1H-pyrrol-3-yl)ethanone

Details

• Internal ID: 8640fd04-a3e8-4f2e-84c7-da3c987e2760
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-(4-methyl-1H-pyrrol-3-yl)ethanone
• SMILES (Canonical): CC1=CNC=C1C(=O)C
• SMILES (Isomeric): CC1=CNC=C1C(=O)C
• InChI: InChI=1S/C7H9NO/c1-5-3-8-4-7(5)6(2)9/h3-4,8H,1-2H3
• InChI Key: CBTWAEGIWMBHTC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉NO
• Molecular Weight: 123.15 g/mol
• Exact Mass: 123.068413911 g/mol
• Topological Polar Surface Area (TPSA): 32.90 Ų
• XlogP: 0.80

Synonyms

• 18818-30-9
• Ethanone, 1-(4-methyl-1H-pyrrol-3-yl)-
• 1-(4-METHYL-1H-PYRROL-3-YL)ETHAN-1-ONE
• MFCD00111582
• 740028-85-7
• 3-acetyl-4-methylpyrrole
• Desoxyverrucarin E
• 3-acetyl-4-methyl-pyrrole
• SCHEMBL2494049
• DTXSID40351381
• AKOS005524562
• AB03448
• CS-W004654
• SB62990
• NCGC00338660-01
• AS-63824
• SY320249
• 1-(4-methyl-1H-pyrrol-3-yl)-1-ethanone
• A4160
• AM20080563
• FT-0690683
• 1-(4-Methyl-3H-pyrrol-3-ylidene)ethan-1-ol
• W17613
• AB01330699-02

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.73%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.54%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.76%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.11%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 698832
• LOTUS: LTS0109014
• wikiData: Q72497371