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

C19H22N2O4 — CID 59198830

IUPAC2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCCCOCc1ccc2c(c1)[nH]c(=O)c1ccc(CC(C)C(=O)O)n12
InChIInChI=1S/C19H22N2O4/c1-3-8-25-11-13-4-6-16-15(10-13)20-18(22)17-7-5-14(21(16)17)9-12(2)19(23)24/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXCSNXGVWQCKJNE-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.97
Rot. Bonds7

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

2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (PubChem CID 59198830) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
PubChem CID59198830
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid
SMILESCCCOCc1ccc2c(c1)[nH]c(=O)c1ccc(CC(C)C(=O)O)n12
InChIInChI=1S/C19H22N2O4/c1-3-8-25-11-13-4-6-16-15(10-13)20-18(22)17-7-5-14(21(16)17)9-12(2)19(23)24/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXCSNXGVWQCKJNE-UHFFFAOYSA-N
XLogP2.97
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid (CID 59198830) is 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is CCCOCc1ccc2c(c1)[nH]c(=O)c1ccc(CC(C)C(=O)O)n12.
What is the InChIKey of 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
The InChIKey is XCSNXGVWQCKJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-8-25-11-13-4-6-16-15(10-13)20-18(22)17-7-5-14(21(16)17)9-12(2)19(23)24/h4-7,10,12H,3,8-9,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid?
2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-oxo-7-(propoxymethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoic acid is sourced from PubChem (CID 59198830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).