(E)-3-(1-Methyl-1H-indol-3-YL)acrylic acid

Base Information

• Chemical Name: (E)-3-(1-Methyl-1H-indol-3-YL)acrylic acid
• CAS No.: 205884-12-4
• Molecular Formula: C₁₂H₁₁NO₂
• Molecular Weight: 201.225
• European Community (EC) Number: 958-799-5
• Nikkaji Number: J3.348.226D
• Mol file: 205884-12-4.mol

Synonyms:205884-12-4;(E)-3-(1-METHYL-1H-INDOL-3-YL)ACRYLIC ACID;3-(1-methyl-1h-indol-3-yl)prop-2-enoic acid;(E)-3-(1-methylindol-3-yl)prop-2-enoic acid;(2E)-3-(1-Methyl-1H-indol-3-yl)-2-propenoic acid;SCHEMBL2940762;SCHEMBL2940766;YEDWQKRESZUTAZ-VOTSOKGWSA-N;AKOS005208301;3-(1-methyl-1h-indol-3-yl)acrylic acid;EN300-95166;3-(1-methyl-1h-indol-3-yl)prop-2-enoicacid;EN300-833082;(2E)-3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid;F2135-0773;Z2942853389

Chemical Property of (E)-3-(1-Methyl-1H-indol-3-YL)acrylic acid

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 201.078978594
• Heavy Atom Count: 15
• Complexity: 275

Purity/Quality:

99% ^*data from raw suppliers

3-(1-Methyl-1H-indol-3-yl)prop-2-enoic acid 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C=C(C2=CC=CC=C21)C=CC(=O)O
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)/C=C/C(=O)O

Technology Process of (E)-3-(1-Methyl-1H-indol-3-YL)acrylic acid

There total 12 articles about (E)-3-(1-Methyl-1H-indol-3-YL)acrylic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

ethyl (2E)-3-(1-methyl-1H-indol-3-yl)prop-2-enoate (113660-41-6) → (2E)-3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid (205884-12-4)

Guidance literature:

With water; lithium hydroxide; In ethanol;

Reference yield: 65.0%

N-methyl-3-(indol-3-yl)propionic acid (7479-20-1) → (2E)-3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid (205884-12-4)

Guidance literature:

N-methyl-3-(indol-3-yl)propionic acid; With Zn(2,2,6,6-tetramethylpiperidine)_2*2LiCl; zinc(II) chloride; In tetrahydrofuran; at -40 ℃; for 1.5h; Inert atmosphere; Sealed tube;

With bis(η3-allyl-μ-chloropalladium(II)); Allyl acetate; In tetrahydrofuran; at -40 - 60 ℃; for 12h; diastereoselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201706893

Reference yield: 53.0%

N-methyl-3-formylindole (19012-03-4) + malonic acid (141-82-2) → (2E)-3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid (205884-12-4)

Guidance literature:

N-methyl-3-formylindole; malonic acid; With piperidine; pyridine; for 2h; Reflux;

With hydrogenchloride; In water; at 20 ℃; for 5h;

DOI:10.1021/acs.jmedchem.8b00661

upstream raw materials:

(1-methyl-indol-3-ylmethylene)-malonic acid

N,N-dimethyl-aniline

Indole-3-carboxaldehyde

N-methyl-3-formylindole

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