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

C18H17F3N2O3 — CID 59198926

IUPAC3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCCc1c(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CCC(=O)O
InChIInChI=1S/C18H17F3N2O3/c1-3-11-9(2)16-17(26)22-12-8-10(18(19,20)21)4-5-14(12)23(16)13(11)6-7-15(24)25/h4-5,8H,3,6-7H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyABOMLFFJFZOXPQ-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.69
Rot. Bonds4

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

3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (PubChem CID 59198926) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
PubChem CID59198926
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCCc1c(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CCC(=O)O
InChIInChI=1S/C18H17F3N2O3/c1-3-11-9(2)16-17(26)22-12-8-10(18(19,20)21)4-5-14(12)23(16)13(11)6-7-15(24)25/h4-5,8H,3,6-7H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyABOMLFFJFZOXPQ-UHFFFAOYSA-N
XLogP3.69
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (CID 59198926) is 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is CCc1c(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n2c1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The InChIKey is ABOMLFFJFZOXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-3-11-9(2)16-17(26)22-12-8-10(18(19,20)21)4-5-14(12)23(16)13(11)6-7-15(24)25/h4-5,8H,3,6-7H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid has a molecular weight of 366.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 59198926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).