8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

C18H11F3N4O4 — CID 15817052

IUPAC8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n12
InChIInChI=1S/C18H11F3N4O4/c1-8-14(17(28)29)23-15-16(27)22-11-4-10(18(19,20)21)12(5-13(11)25(8)15)24-3-2-9(6-24)7-26/h2-7H,1H3,(H,22,27)(H,28,29)
InChIKeyGEGKUINAEDOAAR-UHFFFAOYSA-N
MW404.30 g/mol
LogP2.80
Rot. Bonds3

About 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid

8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 15817052) has the molecular formula C18H11F3N4O4 and a molecular weight of 404.30 g/mol. Its IUPAC name is 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID15817052
Molecular FormulaC18H11F3N4O4
Molecular Weight404.30 g/mol
Exact Mass404.07
IUPAC Name8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n12
InChIInChI=1S/C18H11F3N4O4/c1-8-14(17(28)29)23-15-16(27)22-11-4-10(18(19,20)21)12(5-13(11)25(8)15)24-3-2-9(6-24)7-26/h2-7H,1H3,(H,22,27)(H,28,29)
InChIKeyGEGKUINAEDOAAR-UHFFFAOYSA-N
XLogP2.80
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 15817052) is 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is Cc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(C=O)c4)cc3n12.
What is the InChIKey of 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is GEGKUINAEDOAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O4/c1-8-14(17(28)29)23-15-16(27)22-11-4-10(18(19,20)21)12(5-13(11)25(8)15)24-3-2-9(6-24)7-26/h2-7H,1H3,(H,22,27)(H,28,29).
What are the key properties of 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 404.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-formylpyrrol-1-yl)-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 15817052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).