methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C20H20N2O5S — CID 142391643

IUPACmethyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3ccccc23)n1
InChIInChI=1S/C20H20N2O5S/c1-12(2)8-17(23)27-11-22-9-14(13-6-4-5-7-16(13)22)18(24)19-21-15(10-28-19)20(25)26-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyASRSJVGQQODRFU-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.66
Rot. Bonds7

About methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 142391643) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID142391643
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3ccccc23)n1
InChIInChI=1S/C20H20N2O5S/c1-12(2)8-17(23)27-11-22-9-14(13-6-4-5-7-16(13)22)18(24)19-21-15(10-28-19)20(25)26-3/h4-7,9-10,12H,8,11H2,1-3H3
InChIKeyASRSJVGQQODRFU-UHFFFAOYSA-N
XLogP3.66
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
methyl 2-[1-(2,2-dimethylpropanoyloxymethyl)-6-fluoroindole-3-carbonyl]-1,3-thiazole-4-carboxylate
CID 139497286
[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829919
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
CID 155664074
[3-[4-[amino(cyano)methyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829925
tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
CID 160853162
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829971
[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
CID 166829906
[6-fluoro-3-[4-[(1S)-1-hydroxypropyl]-1,3-thiazole-2-carbonyl]indol-1-yl]methyl 2-(dimethylamino)acetate
CID 155231634
methyl 1-(3-amino-3-methylbutyl)indole-3-carboxylate
CID 58875117
[2-(methylamino)-2-oxoethyl] 1-(2-methylpropyl)indole-3-carboxylate
CID 87020117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 142391643) is methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3ccccc23)n1.
What is the InChIKey of methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ASRSJVGQQODRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-12(2)8-17(23)27-11-22-9-14(13-6-4-5-7-16(13)22)18(24)19-21-15(10-28-19)20(25)26-3/h4-7,9-10,12H,8,11H2,1-3H3.
What are the key properties of methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142391643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).