Ethyl 3-methyl-9H-carbazole-9-carboxylate

Details

• Internal ID: d8b93e36-3f5a-4fbc-94d7-428efa7ae16e
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: ethyl 3-methylcarbazole-9-carboxylate
• SMILES (Canonical): CCOC(=O)N1C2=C(C=C(C=C2)C)C3=CC=CC=C31
• SMILES (Isomeric): CCOC(=O)N1C2=C(C=C(C=C2)C)C3=CC=CC=C31
• InChI: InChI=1S/C16H15NO2/c1-3-19-16(18)17-14-7-5-4-6-12(14)13-10-11(2)8-9-15(13)17/h4-10H,3H2,1-2H3
• InChI Key: OZYJBMQHTNVEAD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅NO₂
• Molecular Weight: 253.29 g/mol
• Exact Mass: 253.110278721 g/mol
• Topological Polar Surface Area (TPSA): 31.20 Ų
• XlogP: 4.40

Synonyms

• Ethyl 3-methylcarbazole-9-carboxylate
• 9-carboethoxy-3-methylcarbazole
• CHEBI:178693
• 9-Carbethoxy-3-methyl-9H-carbazole

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.55%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.28%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.02%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.75%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.85%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.29%	96.95%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	84.47%	96.47%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.73%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.51%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.42%	85.14%
CHEMBL5028	O14672	ADAM10	80.00%	97.50%

Plants that contains it

• Murraya koenigii

Cross-Links

• PubChem: 10354902
• LOTUS: LTS0051890
• wikiData: Q105204257