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

C16H13F3N2O3 — CID 59198697

IUPAC2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCC(Cc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12)C(=O)O
InChIInChI=1S/C16H13F3N2O3/c1-8(15(23)24)6-10-3-5-13-14(22)20-11-7-9(16(17,18)19)2-4-12(11)21(10)13/h2-5,7-8H,6H2,1H3,(H,20,22)(H,23,24)
InChIKeyRTNMQAHLXOOBDK-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.06
Rot. Bonds3

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

2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (PubChem CID 59198697) has the molecular formula C16H13F3N2O3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
PubChem CID59198697
Molecular FormulaC16H13F3N2O3
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCC(Cc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12)C(=O)O
InChIInChI=1S/C16H13F3N2O3/c1-8(15(23)24)6-10-3-5-13-14(22)20-11-7-9(16(17,18)19)2-4-12(11)21(10)13/h2-5,7-8H,6H2,1H3,(H,20,22)(H,23,24)
InChIKeyRTNMQAHLXOOBDK-UHFFFAOYSA-N
XLogP3.06
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (CID 59198697) is 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is CC(Cc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The InChIKey is RTNMQAHLXOOBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3/c1-8(15(23)24)6-10-3-5-13-14(22)20-11-7-9(16(17,18)19)2-4-12(11)21(10)13/h2-5,7-8H,6H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid has a molecular weight of 338.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 59198697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).