ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate

C17H17FN2O2S — CID 11484371

IUPACethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2nccs2)c2cc(F)ccc21
InChIInChI=1S/C17H17FN2O2S/c1-3-22-17(21)10-20-11(2)13(9-16-19-6-7-23-16)14-8-12(18)4-5-15(14)20/h4-8H,3,9-10H2,1-2H3
InChIKeyHQINKYRZTRFVMI-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.70
Rot. Bonds5

About ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate

ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate (PubChem CID 11484371) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate
PubChem CID11484371
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Nameethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2nccs2)c2cc(F)ccc21
InChIInChI=1S/C17H17FN2O2S/c1-3-22-17(21)10-20-11(2)13(9-16-19-6-7-23-16)14-8-12(18)4-5-15(14)20/h4-8H,3,9-10H2,1-2H3
InChIKeyHQINKYRZTRFVMI-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate (CID 11484371) is ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2nccs2)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate?
The InChIKey is HQINKYRZTRFVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-3-22-17(21)10-20-11(2)13(9-16-19-6-7-23-16)14-8-12(18)4-5-15(14)20/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate?
ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate has a molecular weight of 332.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-fluoro-2-methyl-3-(1,3-thiazol-2-ylmethyl)indol-1-yl]acetate is sourced from PubChem (CID 11484371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).