methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C20H19FN2O5S — CID 139497288

IUPACmethyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O5S/c1-11(2)6-17(24)28-10-23-8-14(13-5-4-12(21)7-16(13)23)18(25)19-22-15(9-29-19)20(26)27-3/h4-5,7-9,11H,6,10H2,1-3H3
InChIKeyYJWTYSXRDJWOFN-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.80
Rot. Bonds7

About methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497288) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497288
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Namemethyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3cc(F)ccc23)n1
InChIInChI=1S/C20H19FN2O5S/c1-11(2)6-17(24)28-10-23-8-14(13-5-4-12(21)7-16(13)23)18(25)19-22-15(9-29-19)20(26)27-3/h4-5,7-9,11H,6,10H2,1-3H3
InChIKeyYJWTYSXRDJWOFN-UHFFFAOYSA-N
XLogP3.80
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497288) is methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(=O)c2cn(COC(=O)CC(C)C)c3cc(F)ccc23)n1.
What is the InChIKey of methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YJWTYSXRDJWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-11(2)6-17(24)28-10-23-8-14(13-5-4-12(21)7-16(13)23)18(25)19-22-15(9-29-19)20(26)27-3/h4-5,7-9,11H,6,10H2,1-3H3.
What are the key properties of methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-1-(3-methylbutanoyloxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).