ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate

C17H15F3N2O3 — CID 59198598

IUPACethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C17H15F3N2O3/c1-2-25-15(23)8-5-11-4-7-14-16(24)21-12-9-10(17(18,19)20)3-6-13(12)22(11)14/h3-4,6-7,9H,2,5,8H2,1H3,(H,21,24)
InChIKeyAOVGEWHVLXLDME-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.30
Rot. Bonds4

About ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate

ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate (PubChem CID 59198598) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate
PubChem CID59198598
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Nameethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C17H15F3N2O3/c1-2-25-15(23)8-5-11-4-7-14-16(24)21-12-9-10(17(18,19)20)3-6-13(12)22(11)14/h3-4,6-7,9H,2,5,8H2,1H3,(H,21,24)
InChIKeyAOVGEWHVLXLDME-UHFFFAOYSA-N
XLogP3.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate (CID 59198598) is ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate is CCOC(=O)CCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
The InChIKey is AOVGEWHVLXLDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-2-25-15(23)8-5-11-4-7-14-16(24)21-12-9-10(17(18,19)20)3-6-13(12)22(11)14/h3-4,6-7,9H,2,5,8H2,1H3,(H,21,24).
What are the key properties of ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate has a molecular weight of 352.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate is sourced from PubChem (CID 59198598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).