3-Indoleacrylic acid

Details

• Internal ID: 7fa99616-c913-43a4-bdca-361c9cab76e5
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: (E)-3-(1H-indol-3-yl)prop-2-enoic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2)C=CC(=O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O
• InChI: InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
• InChI Key: PLVPPLCLBIEYEA-AATRIKPKSA-N
• Popularity: 164 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₉NO₂
• Molecular Weight: 187.19 g/mol
• Exact Mass: 187.063328530 g/mol
• Topological Polar Surface Area (TPSA): 53.10 Ų
• XlogP: 2.20

Synonyms

• trans-3-Indoleacrylic acid
• 1204-06-4
• 29953-71-7
• INDOLE-3-ACRYLIC ACID
• 3-(1H-Indol-3-yl)acrylic acid
• 3-Indolylacrylic acid
• Indoleacrylic acid
• (E)-3-(1H-indol-3-yl)prop-2-enoic acid
• Indole-3beta-acrylic acid
• trans-Indole-3-acrylic acid
• (E)-3-(1H-indol-3-yl)acrylic acid
• 3-indoleacrylate
• 2-Propenoic acid, 3-(1H-indol-3-yl)-, (2E)-
• trans 3-Indoleacrylic acid
• trans-IAA
• (2E)-3-(1H-indol-3-yl)prop-2-enoic acid
• trans-beta-Indoleacrylic acid
• 2-Propenoic acid, 3-(1H-indol-3-yl)-, (E)-
• Indole-3-acrylic acid, (E)-
• 3-(3-Indolyl)acrylic acid
• 3-(Indol-3-yl)acrylic acid
• MFCD00005633
• 3-(1H-Indol-3-yl)-2-propenoic acid
• CHEMBL445966
• indoleacrylate
• 2-Propenoic acid, 3-(1H-indol-3-yl)-
• (E)-3-(1H-indol-3-yl)-acrylic acid
• Indole-3-crylic acid
• 83X500J040
• 2-Propenoic acid, 3-(1-H-indol-3-yl)
• 3-(indol-3-yl)acrylate
• Indoleacrylic acid (VAN)
• trans-3-(1H-Indol-3-yl)acrylic acid
• 3-beta-indoleacrylic acid
• trans-3-Indoleacrylicacid
• EINECS 214-872-7
• NSC 29428
• NSC 137806
• BRN 0006317
• (2E)-3-(1H-indol-3-yl)acrylic acid
• UNII-83X500J040
• 3-Indoleacrylic acid, powder
• 5-22-03-00249 (Beilstein Handbook Reference)
• DTXSID90184060
• CHEBI:132244
• trans-3-Indoleacrylic acid, 98%
• (E)-3-(indol-3-yl)acrylic acid
• BCP26485
• Indole-3-acrylic acid, 98.0%+
• Indole-3-acrylic acid, 99.5%+
• BDBM50350299
• s6105
• AKOS005145404
• AC-7582
• CCG-208234
• CS-W015989
• PS-3908
• TRANS-.BETA.-INDOLEACRYLIC ACID
• SMP2_000177
• 3-Indoleacrylic acid; AIF; CE0; MS2Dec
• (E)-3-(1H-indol-3-yl)-2-propenoic acid
• I0025
• A15163
• C21283
• I-1900
• I-1910
• I-1920
• (2E)-3-(1H-Indol-3-yl)-2-propenoic acid #
• 3-Indoleacrylic acid, purum, >=97.0% (HPLC)
• A820124
• 3-Indoleacrylic acid, BioReagent, >=98% (HPLC)
• J-640143
• J-800147
• W-108477
• Q27225487

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	96.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.74%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.80%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.41%	91.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.67%	83.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.46%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.70%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5375048
• LOTUS: LTS0020638
• wikiData: Q27225487