1-(1H-Indol-3-ylcarbonyl)-1H-imidazole

Base Information

• Chemical Name: 1-(1H-Indol-3-ylcarbonyl)-1H-imidazole
• CAS No.: 99445-26-8
• Molecular Formula: C12H9 N3 O
• Molecular Weight: 211.21936
• Hs Code.: 2933990090
• European Community (EC) Number: 623-085-1
• DSSTox Substance ID: DTXSID90443407
• Wikidata: Q82261198
• Mol file: 99445-26-8.mol

Synonyms:1-(1H-Indol-3-ylcarbonyl)-1H-imidazole;99445-26-8;imidazol-1-yl(1H-indol-3-yl)methanone;(1H-Imidazol-1-yl)(1H-indol-3-yl)methanone;3-(1H-imidazole-1-carbonyl)-1H-indole;3-(1H-imidazol-1-ylcarbonyl)-1H-indole;SCHEMBL9870303;DTXSID90443407;AKOS026674599;BS-4197;CS-0325555;1-(1H-Indol-3-ylcarbonyl)-1H-imidazole, 97%

Chemical Property of 1-(1H-Indol-3-ylcarbonyl)-1H-imidazole

Chemical Property:

• Melting Point: 250 °C (dec.)
• Boiling Point: 480.0±37.0 °C(Predicted)
• PKA: 14.91±0.30(Predicted)
• PSA: 50.68000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 2.05290
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 211.074561919
• Heavy Atom Count: 16
• Complexity: 281

Purity/Quality:

98%Min ^*data from raw suppliers

1-(1H-Indol-3-ylcarbonyl)-1H-imidazole 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)N3C=CN=C3

Technology Process of 1-(1H-Indol-3-ylcarbonyl)-1H-imidazole

There total 2 articles about 1-(1H-Indol-3-ylcarbonyl)-1H-imidazole 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:

1H-indole-3-carboxylic acid (771-50-6) + 1,1'-carbonyldiimidazole (530-62-1) → indol-3-yl carboxylic acid imidazolide (99445-26-8)

Guidance literature:

In N,N-dimethyl-formamide; at 80 ℃; for 4.5h;

DOI:10.1248/cpb.43.1912

Reference yield:

1H-indole-3-carboxylic acid (771-50-6) + N,N'-carbonyl-imidazole → 1H-indol-3-yl-carboxylic acid (3R*,4S*)-1-azabicyclo-[2.2.1]hept-3-yl ester + indol-3-yl carboxylic acid imidazolide (99445-26-8)

Guidance literature:

In tetrahydrofuran;

Reference yield: 50.0%

diethyl 2,6-dimethyl-4-benzyl-1,4-dihydropyridine-3,5-dicarboxylate (1539-57-7) + indol-3-yl carboxylic acid imidazolide (99445-26-8) → 1-(1H-indol-3-yl)-2-phenylethan-1-one (40281-54-7)

Guidance literature:

With [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; caesium carbonate; 1,4-dimethyl-1,2,4-triazolium iodide; In acetonitrile; at 20 ℃; Inert atmosphere; Irradiation; Sealed tube;

DOI:10.1002/anie.202001824

upstream raw materials:

1H-indole-3-carboxylic acid

1,1'-carbonyldiimidazole

Downstream raw materials:

1-(1H-indol-3-yl)-2-phenylethan-1-one