4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid

C16H13F3N2O3 — CID 59198691

IUPAC4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid
SMILESO=C(O)CCCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C16H13F3N2O3/c17-16(18,19)9-4-6-12-11(8-9)20-15(24)13-7-5-10(21(12)13)2-1-3-14(22)23/h4-8H,1-3H2,(H,20,24)(H,22,23)
InChIKeyFUYPUWCYBWUNCJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.21
Rot. Bonds4

About 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid

4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid (PubChem CID 59198691) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid
PubChem CID59198691
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid
SMILESO=C(O)CCCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C16H13F3N2O3/c17-16(18,19)9-4-6-12-11(8-9)20-15(24)13-7-5-10(21(12)13)2-1-3-14(22)23/h4-8H,1-3H2,(H,20,24)(H,22,23)
InChIKeyFUYPUWCYBWUNCJ-UHFFFAOYSA-N
XLogP3.21
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid?
The IUPAC name of 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid (CID 59198691) is 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid is O=C(O)CCCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid?
The InChIKey is FUYPUWCYBWUNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c17-16(18,19)9-4-6-12-11(8-9)20-15(24)13-7-5-10(21(12)13)2-1-3-14(22)23/h4-8H,1-3H2,(H,20,24)(H,22,23).
What are the key properties of 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid?
4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid has a molecular weight of 338.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]butanoic acid is sourced from PubChem (CID 59198691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).