ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate

C16H13F3N2O2S — CID 66888728

IUPACethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1
InChIInChI=1S/C16H13F3N2O2S/c1-2-23-15(22)13-8-10-7-11(16(17,18)19)3-4-12(10)21(13)9-14-20-5-6-24-14/h3-8H,2,9H2,1H3
InChIKeySKKVJLPETGYFMY-UHFFFAOYSA-N
MW354.35 g/mol
LogP4.34
Rot. Bonds4

About ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate

ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate (PubChem CID 66888728) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate
PubChem CID66888728
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Nameethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1
InChIInChI=1S/C16H13F3N2O2S/c1-2-23-15(22)13-8-10-7-11(16(17,18)19)3-4-12(10)21(13)9-14-20-5-6-24-14/h3-8H,2,9H2,1H3
InChIKeySKKVJLPETGYFMY-UHFFFAOYSA-N
XLogP4.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate (CID 66888728) is ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C(F)(F)F)ccc2n1Cc1nccs1.
What is the InChIKey of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate?
The InChIKey is SKKVJLPETGYFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c1-2-23-15(22)13-8-10-7-11(16(17,18)19)3-4-12(10)21(13)9-14-20-5-6-24-14/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate?
ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate has a molecular weight of 354.35 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-thiazol-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylate is sourced from PubChem (CID 66888728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).