2-(1H-indol-3-yl)propanoic acid

Details

• Internal ID: f48d4c10-b45d-44ab-9852-ae021b411aa5
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives
• IUPAC Name: 2-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C11H11NO2/c1-7(11(13)14)9-6-12-10-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)
• InChI Key: WNVIEMRKZPPPOJ-UHFFFAOYSA-N
• Popularity: 16 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): 53.10 Ų
• XlogP: 2.30

Synonyms

• 2597-26-4
• 1H-indole-3-acetic acid, alpha-methyl-
• 2-(3-indolyl)propionic acid
• indol-3-ylpropionic acid
• indol-3-yl-propionic acid
• SCHEMBL368690
• CHEMBL4584471
• 2-(1H-indol-3-yl)propanoicacid
• CHEBI:182719
• WNVIEMRKZPPPOJ-UHFFFAOYSA-N
• 2-(1H-indol-3-yl)propionic acid
• CAA59726
• 2-(1H-Indol-3-yl)-propionic acid
• EN300-1137814
• NCGC00385698-01!2-(1H-indol-3-yl)propanoic acid

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
CHEMBL2581	P07339	Cathepsin D	94.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.05%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.86%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.27%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.15%	94.08%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.90%	83.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.63%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.33%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10899423
• LOTUS: LTS0058092
• wikiData: Q105309325