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

C17H15F3N2O3 — CID 59198584

IUPAC2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCc1cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CC(C)C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-8-5-14-15(23)21-11-7-10(17(18,19)20)3-4-12(11)22(14)13(8)6-9(2)16(24)25/h3-5,7,9H,6H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyFSZCIRCHSBLAIA-UHFFFAOYSA-N
MW352.31 g/mol
LogP3.37
Rot. Bonds3

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

2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (PubChem CID 59198584) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
PubChem CID59198584
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCc1cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CC(C)C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-8-5-14-15(23)21-11-7-10(17(18,19)20)3-4-12(11)22(14)13(8)6-9(2)16(24)25/h3-5,7,9H,6H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyFSZCIRCHSBLAIA-UHFFFAOYSA-N
XLogP3.37
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (CID 59198584) is 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is Cc1cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The InChIKey is FSZCIRCHSBLAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-8-5-14-15(23)21-11-7-10(17(18,19)20)3-4-12(11)22(14)13(8)6-9(2)16(24)25/h3-5,7,9H,6H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid has a molecular weight of 352.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 59198584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).