methyl (E)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate

Details

• Internal ID: be53fdd6-537a-451b-a9e8-935e8a785acc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: methyl (E)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
• SMILES (Canonical): CC(=CC(=O)C1=CNC2=CC=CC=C21)C(=O)OC
• SMILES (Isomeric): C/C(=C\C(=O)C1=CNC2=CC=CC=C21)/C(=O)OC
• InChI: InChI=1S/C14H13NO3/c1-9(14(17)18-2)7-13(16)11-8-15-12-6-4-3-5-10(11)12/h3-8,15H,1-2H3/b9-7+
• InChI Key: DOTJZAALWJYBRD-VQHVLOKHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₃
• Molecular Weight: 243.26 g/mol
• Exact Mass: 243.08954328 g/mol
• Topological Polar Surface Area (TPSA): 59.20 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.72%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.40%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.24%	98.95%
CHEMBL2535	P11166	Glucose transporter	89.22%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	83.42%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.17%	95.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.07%	83.10%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.42%	94.62%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 14413520
• LOTUS: LTS0161121
• wikiData: Q104986182