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

C17H15F3N2O3 — CID 59198577

IUPAC2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid
SMILESCCC(Cc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12)C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-2-9(16(24)25)7-11-4-6-14-15(23)21-12-8-10(17(18,19)20)3-5-13(12)22(11)14/h3-6,8-9H,2,7H2,1H3,(H,21,23)(H,24,25)
InChIKeyYETQPLMSXLUGGT-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.45
Rot. Bonds4

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

2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid (PubChem CID 59198577) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid
PubChem CID59198577
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid
SMILESCCC(Cc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12)C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-2-9(16(24)25)7-11-4-6-14-15(23)21-12-8-10(17(18,19)20)3-5-13(12)22(11)14/h3-6,8-9H,2,7H2,1H3,(H,21,23)(H,24,25)
InChIKeyYETQPLMSXLUGGT-UHFFFAOYSA-N
XLogP3.45
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid?
The IUPAC name of 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid (CID 59198577) is 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid is CCC(Cc1ccc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12)C(=O)O.
What is the InChIKey of 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid?
The InChIKey is YETQPLMSXLUGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-2-9(16(24)25)7-11-4-6-14-15(23)21-12-8-10(17(18,19)20)3-5-13(12)22(11)14/h3-6,8-9H,2,7H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid?
2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid has a molecular weight of 352.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 59198577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).