4-[6-(Heptafluorobutyrylamino)-1H-indol-1-ylmethyl]-3-methoxybenzoic acid

Base Information

Chemical Name:4-[6-(Heptafluorobutyrylamino)-1H-indol-1-ylmethyl]-3-methoxybenzoic acid
CAS No.:104436-93-3
Molecular Formula:C₂₁H₁₅F₇N₂O₄
Molecular Weight:492.35
Hs Code.:
ChEMBL ID:CHEMBL51270
DSSTox Substance ID:DTXSID301117140
Nikkaji Number:J324.372I

Synonyms:4-[6-(Heptafluorobutyrylamino)-1H-indol-1-ylmethyl]-3-methoxybenzoic acid;CHEMBL51270;SCHEMBL9479323;LTUBIKPWZWDCIJ-UHFFFAOYSA-N;DTXSID301117140;104436-93-3;4-[[6-[(2,2,3,3,4,4,4-Heptafluoro-1-oxobutyl)amino]-1H-indol-1-yl]methyl]-3-methoxybenzoic acid

Suppliers and Price of 4-[6-(Heptafluorobutyrylamino)-1H-indol-1-ylmethyl]-3-methoxybenzoic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of 4-[6-(Heptafluorobutyrylamino)-1H-indol-1-ylmethyl]-3-methoxybenzoic acid

Chemical Property:

XLogP3:4.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:7
Exact Mass:492.09200410
Heavy Atom Count:34
Complexity:764

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:COC1=C(C=CC(=C1)C(=O)O)CN2C=CC3=C2C=C(C=C3)NC(=O)C(C(C(F)(F)F)(F)F)(F)F

Technology Process of 4-[6-(Heptafluorobutyrylamino)-1H-indol-1-ylmethyl]-3-methoxybenzoic acid

There total 7 articles about 4-[6-(Heptafluorobutyrylamino)-1H-indol-1-ylmethyl]-3-methoxybenzoic 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: 10.0%

: 104436-89-7
tert-butyl 4-<<6-(heptafluorobutanamido)indol-1-yl>methyl>-3-methoxybenzoate

: 104436-93-3
4-<<6-(heptafluorobutanamido)indol-1-yl>methyl>-3-methoxybenzoic acid

Guidance literature:: With trimethylsilyl trifluoromethanesulfonate; triethylamine; In 1,4-dioxane; for 48h;
DOI:10.1021/jm00168a036

Reference yield:

: 4769-96-4
6-nitroindole

: 104436-93-3
4-<<6-(heptafluorobutanamido)indol-1-yl>methyl>-3-methoxybenzoic acid

Guidance literature:: Multi-step reaction with 4 steps

1: 98 percent / K₂CO₃ / acetone / 48 h / Heating

2: 100 percent / acetic acid-EtOAc, H₂ / 10percent Pd/C / 24 h / 2585.7 Torr

3: Et₃N / CH₂Cl₂ / 1.) 0 deg C, 15 min, 2.) RT, 30 min

4: 10 percent / Et₃N, trimethylsilyltriflate / dioxane / 48 h

With trimethylsilyl trifluoromethanesulfonate; hydrogen; potassium carbonate; acetic acid; ethyl acetate; triethylamine; palladium on activated charcoal; In 1,4-dioxane; dichloromethane; acetone;
DOI:10.1021/jm00168a036

Reference yield:

: 7151-68-0
3-methoxy-p-toluic acid

: 104436-93-3
4-<<6-(heptafluorobutanamido)indol-1-yl>methyl>-3-methoxybenzoic acid

Guidance literature:: Multi-step reaction with 6 steps

1: 70 percent / conc. H₂SO₄ / CH₂Cl₂ / 16 h

2: 95 percent / N-bromosuccinimide, benzoyl peroxide / CCl₄ / 1 h / Heating; Irradiation

3: 98 percent / K₂CO₃ / acetone / 48 h / Heating

4: 100 percent / acetic acid-EtOAc, H₂ / 10percent Pd/C / 24 h / 2585.7 Torr

5: Et₃N / CH₂Cl₂ / 1.) 0 deg C, 15 min, 2.) RT, 30 min

6: 10 percent / Et₃N, trimethylsilyltriflate / dioxane / 48 h

With N-Bromosuccinimide; Perbenzoic acid; trimethylsilyl trifluoromethanesulfonate; sulfuric acid; hydrogen; potassium carbonate; acetic acid; ethyl acetate; triethylamine; palladium on activated charcoal; In 1,4-dioxane; tetrachloromethane; dichloromethane; acetone;
DOI:10.1021/jm00168a036