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

C15H11F3N2O3 — CID 59198648

IUPAC3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)8-1-4-11-10(7-8)19-14(23)12-5-2-9(20(11)12)3-6-13(21)22/h1-2,4-5,7H,3,6H2,(H,19,23)(H,21,22)
InChIKeyZFYOIMAIQWMZNM-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.82
Rot. Bonds3

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

3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (PubChem CID 59198648) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
PubChem CID59198648
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)8-1-4-11-10(7-8)19-14(23)12-5-2-9(20(11)12)3-6-13(21)22/h1-2,4-5,7H,3,6H2,(H,19,23)(H,21,22)
InChIKeyZFYOIMAIQWMZNM-UHFFFAOYSA-N
XLogP2.82
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (CID 59198648) is 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is O=C(O)CCc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The InChIKey is ZFYOIMAIQWMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)8-1-4-11-10(7-8)19-14(23)12-5-2-9(20(11)12)3-6-13(21)22/h1-2,4-5,7H,3,6H2,(H,19,23)(H,21,22).
What are the key properties of 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid has a molecular weight of 324.26 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 59198648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).