3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid

Base Information

• Chemical Name: 3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid
• CAS No.: 494799-77-8
• Molecular Formula: C20H21NO3
• Molecular Weight: 323.392
• DSSTox Substance ID: DTXSID601173979
• ChEMBL ID: CHEMBL386508
• Mol file: 494799-77-8.mol

Synonyms:CHEMBL386508;494799-77-8;SCHEMBL6388916;DTXSID601173979;3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid;BDBM50193054;3-cyclohexyl-2-(3-furyl)-1-methyl-indole-6-carboxylic acid;1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(3-furanyl)-1-methyl-;3-Cyclohexyl-2-(3-furanyl)-1-methyl-1H-indole-6-carboxylic acid;3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-indole-6-carboxylic acid

Chemical Property of 3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid

Chemical Property:

• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 323.15214353
• Heavy Atom Count: 24
• Complexity: 462

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C2=C(C=CC(=C2)C(=O)O)C(=C1C3=COC=C3)C4CCCCC4

Technology Process of 3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid

There total 9 articles about 3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic 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:

3-(cyclohex-1-en-1-yl)-1H-indole-6-carboxylic acid (494799-16-5) → 3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid (494799-77-8)

Guidance literature:

Multi-step reaction with 6 steps

1.1: H₂ / Pd(OH)2/C / methanol; tetrahydrofuran / 24 h / 20 °C / 2844.31 Torr

2.1: 21.90 g / K₂CO₃ / dimethylformamide / 20 °C

3.1: NaH / dimethylformamide / 1 h / 0 °C

3.2: 86 percent / dimethylformamide / 18 h / 20 °C

4.1: 76 percent / pyridinium bromide perbromide / CHCl₃; tetrahydrofuran / 1 h / cooling

5.1: 99 percent / LiCl; Na₂CO₃; Pd(PPh₃)4 / toluene; ethanol; H₂O / Heating

6.1: NaOH

With sodium hydroxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; hydrogen; pyridinium hydrobromide perbromide; sodium hydride; sodium carbonate; potassium carbonate; lithium chloride; palladium dihydroxide; In tetrahydrofuran; methanol; ethanol; chloroform; water; N,N-dimethyl-formamide; toluene; 5.1: Suzuki cross-coupling;

DOI:10.1016/j.bmcl.2006.07.074

Reference yield:

3-cyclohexyl-1-methyl-2-tributylstannylindole-6-carboxylic acid methyl ester → 3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid (494799-77-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 0.38 g / triphenylphosphine; CuI; LiCl / Pd(PPh₃)4 / dimethylformamide / 100 °C

2: 76 percent / pyridinium bromide perbromide / CHCl₃; tetrahydrofuran / 1 h / cooling

3: 99 percent / LiCl; Na₂CO₃; Pd(PPh₃)4 / toluene; ethanol; H₂O / Heating

4: NaOH

With sodium hydroxide; copper(l) iodide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; pyridinium hydrobromide perbromide; sodium carbonate; triphenylphosphine; lithium chloride; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; ethanol; chloroform; water; N,N-dimethyl-formamide; toluene; 1: Suzuki cross-coupling / 3: Suzuki cross-coupling;

DOI:10.1016/j.bmcl.2006.07.074

Reference yield:

Indole-6-carboxylic acid (1670-82-2,261352-47-0) → 3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxylic acid (494799-77-8)

Guidance literature:

Multi-step reaction with 7 steps

1.1: NaOMe / methanol / 36 h / Heating

2.1: H₂ / Pd(OH)2/C / methanol; tetrahydrofuran / 24 h / 20 °C / 2844.31 Torr

3.1: 21.90 g / K₂CO₃ / dimethylformamide / 20 °C

4.1: NaH / dimethylformamide / 1 h / 0 °C

4.2: 86 percent / dimethylformamide / 18 h / 20 °C

5.1: 76 percent / pyridinium bromide perbromide / CHCl₃; tetrahydrofuran / 1 h / cooling

6.1: 99 percent / LiCl; Na₂CO₃; Pd(PPh₃)4 / toluene; ethanol; H₂O / Heating

7.1: NaOH

With sodium hydroxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; hydrogen; sodium methylate; pyridinium hydrobromide perbromide; sodium hydride; sodium carbonate; potassium carbonate; lithium chloride; palladium dihydroxide; In tetrahydrofuran; methanol; ethanol; chloroform; water; N,N-dimethyl-formamide; toluene; 6.1: Suzuki cross-coupling;

DOI:10.1016/j.bmcl.2006.07.074

upstream raw materials:

methyl 3-cyclohexyl-1H-indole-6-carboxylate

3-cyclohexyl-1-methyl-1H-indole-6-carboxylic acid

3-(cyclohex-1-en-1-yl)-1H-indole-6-carboxylic acid

3-cyclohexyl-1-methylindole-6-carboxylic acid methyl ester

Downstream raw materials:

tert-butyl 3-cyclohexyl-2-(furan-3-yl)-1-methyl-1H-indol-6-ylcarbamate

3-cyclohexyl-2-furan-3-yl-1-methyl-1H-indole-6-carboxamide

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