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

C18H15FN2O6S — CID 139497284

IUPACmethyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21
InChIInChI=1S/C18H15FN2O6S/c1-25-15(22)7-27-9-21-6-12(11-4-3-10(19)5-14(11)21)16(23)17-20-13(8-28-17)18(24)26-2/h3-6,8H,7,9H2,1-2H3
InChIKeyHFOQRUITQQNKBJ-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.40
Rot. Bonds7

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

methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 139497284) has the molecular formula C18H15FN2O6S and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
PubChem CID139497284
Molecular FormulaC18H15FN2O6S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Namemethyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21
InChIInChI=1S/C18H15FN2O6S/c1-25-15(22)7-27-9-21-6-12(11-4-3-10(19)5-14(11)21)16(23)17-20-13(8-28-17)18(24)26-2/h3-6,8H,7,9H2,1-2H3
InChIKeyHFOQRUITQQNKBJ-UHFFFAOYSA-N
XLogP2.40
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 139497284) is methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is COC(=O)COCn1cc(C(=O)c2nc(C(=O)OC)cs2)c2ccc(F)cc21.
What is the InChIKey of methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HFOQRUITQQNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O6S/c1-25-15(22)7-27-9-21-6-12(11-4-3-10(19)5-14(11)21)16(23)17-20-13(8-28-17)18(24)26-2/h3-6,8H,7,9H2,1-2H3.
What are the key properties of methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?
methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-fluoro-1-[(2-methoxy-2-oxoethoxy)methyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 139497284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).