methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate

C20H19FN2O5S — CID 139497286

IUPACmethyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O5S/c1-20(2,3)19(26)28-10-23-8-13(12-6-5-11(21)7-15(12)23)16(24)17-22-14(9-29-17)18(25)27-4/h5-9H,10H2,1-4H3
InChIKeyRBPMVKOWIJJZIL-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.80
Rot. Bonds5

About methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497286) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497286
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Namemethyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O5S/c1-20(2,3)19(26)28-10-23-8-13(12-6-5-11(21)7-15(12)23)16(24)17-22-14(9-29-17)18(25)27-4/h5-9H,10H2,1-4H3
InChIKeyRBPMVKOWIJJZIL-UHFFFAOYSA-N
XLogP3.80
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 142391643
methyl 2-[1-[(2-amino-3,3-dimethylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[(2-amino-3-methylbutanoyl)oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 158876830
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
CID 155231634
5-[[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methoxy]-5-oxopentanoic acid
CID 155231632
disodium;[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl phosphate
CID 162256803
methyl 5-[1-(2,2-dimethylpropanoyloxymethyl)-5-methoxyindole-3-carbonyl]-1,3,4-oxadiazole-2-carboxylate
CID 139497282
[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829919
[4-[[6-fluoro-3-[4-[(1R)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl]phenyl] dihydrogen phosphate
CID 156529335
methyl 2-(6-methoxy-1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 156515469
methyl 2-[(2,4-difluorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 115424235
[5-chloro-3-(4-propanoyl-1,3-thiazole-2-carbonyl)indol-1-yl]methyl dihydrogen phosphate
CID 166829917
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497286) is methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)C(C)(C)C)c3cc(F)ccc23)n1.
What is the InChIKey of methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RBPMVKOWIJJZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-20(2,3)19(26)28-10-23-8-13(12-6-5-11(21)7-15(12)23)16(24)17-22-14(9-29-17)18(25)27-4/h5-9H,10H2,1-4H3.
What are the key properties of methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).