1-Methoxyindole-3-carbaldehyde

Details

• Internal ID: 71371fb6-919a-430c-adca-2234b1f150bc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 1-methoxyindole-3-carbaldehyde
• SMILES (Canonical): CON1C=C(C2=CC=CC=C21)C=O
• SMILES (Isomeric): CON1C=C(C2=CC=CC=C21)C=O
• InChI: InChI=1S/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
• InChI Key: NFGIENSPALNOON-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₂
• Molecular Weight: 175.18 g/mol
• Exact Mass: 175.063328530 g/mol
• Topological Polar Surface Area (TPSA): 31.20 Ų
• XlogP: 1.90

Synonyms

• 1-methoxy-1H-indole-3-carbaldehyde
• 67282-55-7
• 1-Methoxy-1H-indole-3-carboxaldehyde
• NSC708490
• 1-Methoxy-3-carbaldehyde
• 1-Methoxy-3-formylindole
• SCHEMBL672377
• 1-methoxy-3-indolecarbaldehyde
• CHEMBL1969780
• DTXSID50327976
• CHEBI:173473
• NSC-708490
• NCI60_038422
• 1-Methoxy-1H-indole-3-carboxaldehyde, 9CI
• EN300-8108217
• Q63409863
• Z1255366341

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	97.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.27%	91.49%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.58%	98.11%
CHEMBL240	Q12809	HERG	86.27%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.73%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.17%	96.00%

Plants that contains it

• Arabidopsis thaliana
• Brassica oleracea

Cross-Links

• PubChem: 398554
• LOTUS: LTS0233222
• wikiData: Q63409863