2-Acetyl-1-furfurylpyrrole

Details

• Internal ID: bdf5939c-c883-4bdf-ad0f-1d7ae01c57ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-[1-(furan-2-ylmethyl)pyrrol-2-yl]ethanone
• SMILES (Canonical): CC(=O)C1=CC=CN1CC2=CC=CO2
• SMILES (Isomeric): CC(=O)C1=CC=CN1CC2=CC=CO2
• InChI: InChI=1S/C11H11NO2/c1-9(13)11-5-2-6-12(11)8-10-4-3-7-14-10/h2-7H,8H2,1H3
• InChI Key: AYCBWOMKZDMMQR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁NO₂
• Molecular Weight: 189.21 g/mol
• Exact Mass: 189.078978594 g/mol
• Topological Polar Surface Area (TPSA): 35.10 Ų
• XlogP: 1.40

Synonyms

• 13678-73-4
• 1-Furfuryl-2-acetylpyrrole
• EJ443MI6K2
• Ketone, 1-furfurylpyrrol-2-yl methyl
• UNII-EJ443MI6K2
• 1-[1-(FURAN-2-YLMETHYL)PYRROL-2-YL]ETHANONE
• Ethanone, 1-(1-(2-furanylmethyl)-1H-pyrrol-2-yl)-
• Ethanone, 1-1-(2-furanylmethyl)-1H-pyrrol-2-yl-
• 1-Furfuryl-2-acetyl-pyrrole
• N-Furfuryl-2-acetylpyrrol
• SCHEMBL11332213
• AYCBWOMKZDMMQR-UHFFFAOYSA-N
• DTXSID201019787
• Ethanone,1-1-(2-furanylmethyl)-1H-pyrrol-2-yl-

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	96.97%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.96%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.17%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.22%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.37%	93.65%

Plants that contains it

• Glycyrrhiza glabra

Cross-Links

• PubChem: 20560368
• LOTUS: LTS0268729
• wikiData: Q104375919