ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

C22H19FN2O4S — CID 69096990

IUPACethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)c2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1
InChIInChI=1S/C22H19FN2O4S/c1-3-29-22(27)16-11-30-21(25-16)20(26)18-13-9-14(23)17(28-2)10-15(13)24-19(18)12-7-5-4-6-8-12/h4-11,20,24,26H,3H2,1-2H3
InChIKeyQFWYFYPGTQBVIZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.70
Rot. Bonds6

About ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (PubChem CID 69096990) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
PubChem CID69096990
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Nameethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(O)c2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1
InChIInChI=1S/C22H19FN2O4S/c1-3-29-22(27)16-11-30-21(25-16)20(26)18-13-9-14(23)17(28-2)10-15(13)24-19(18)12-7-5-4-6-8-12/h4-11,20,24,26H,3H2,1-2H3
InChIKeyQFWYFYPGTQBVIZ-UHFFFAOYSA-N
XLogP4.70
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate (CID 69096990) is ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(O)c2c(-c3ccccc3)[nH]c3cc(OC)c(F)cc23)n1.
What is the InChIKey of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QFWYFYPGTQBVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-3-29-22(27)16-11-30-21(25-16)20(26)18-13-9-14(23)17(28-2)10-15(13)24-19(18)12-7-5-4-6-8-12/h4-11,20,24,26H,3H2,1-2H3.
What are the key properties of ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-fluoro-6-methoxy-2-phenyl-1H-indol-3-yl)-hydroxymethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 69096990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).