1H-Indole-2,5-diol

Details

• Internal ID: ce97b671-3539-446b-83d9-b0628411f9fb
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles
• IUPAC Name: 1H-indole-2,5-diol
• SMILES (Canonical): C1=CC2=C(C=C1O)C=C(N2)O
• SMILES (Isomeric): C1=CC2=C(C=C1O)C=C(N2)O
• InChI: InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-4,9-11H
• InChI Key: WCMNKJSRZUKXDL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇NO₂
• Molecular Weight: 149.15 g/mol
• Exact Mass: 149.047678466 g/mol
• Topological Polar Surface Area (TPSA): 56.20 Ų
• XlogP: 1.70

Synonyms

• 321884-36-0
• 2,5-Dihydroxyindole
• 1H-Indole-2,5-diol(9ci)
• SCHEMBL2454392
• CHEMBL2063295
• DTXSID40665354

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	94.58%	91.11%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	92.76%	93.24%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.67%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.71%	94.45%
CHEMBL2568	P06737	Liver glycogen phosphorylase	87.51%	96.92%
CHEMBL242	Q92731	Estrogen receptor beta	86.48%	98.35%
CHEMBL2535	P11166	Glucose transporter	84.03%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.84%	94.62%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	80.73%	85.49%
CHEMBL4208	P20618	Proteasome component C5	80.15%	90.00%

Plants that contains it

• Isatis tinctoria
• Persicaria tinctoria

Cross-Links

• PubChem: 45082883
• NPASS: NPC118236