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

C26H20F3N7O6 — CID 15817055

IUPAC1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccc([N+](=O)[O-])cc5)c4)cc3n12
InChIInChI=1S/C26H20F3N7O6/c1-2-18-21(24(38)39)33-22-23(37)32-17-9-16(26(27,28)29)19(10-20(17)35(18)22)34-8-7-13(12-34)11-30-25(40)31-14-3-5-15(6-4-14)36(41)42/h3-10,12H,2,11H2,1H3,(H,32,37)(H,38,39)(H2,30,31,40)
InChIKeyWSMGBQYGEIYBOA-UHFFFAOYSA-N
MW583.48 g/mol
LogP4.48
Rot. Bonds7

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

1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (PubChem CID 15817055) has the molecular formula C26H20F3N7O6 and a molecular weight of 583.48 g/mol. Its IUPAC name is 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
PubChem CID15817055
Molecular FormulaC26H20F3N7O6
Molecular Weight583.48 g/mol
Exact Mass583.14
IUPAC Name1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccc([N+](=O)[O-])cc5)c4)cc3n12
InChIInChI=1S/C26H20F3N7O6/c1-2-18-21(24(38)39)33-22-23(37)32-17-9-16(26(27,28)29)19(10-20(17)35(18)22)34-8-7-13(12-34)11-30-25(40)31-14-3-5-15(6-4-14)36(41)42/h3-10,12H,2,11H2,1H3,(H,32,37)(H,38,39)(H2,30,31,40)
InChIKeyWSMGBQYGEIYBOA-UHFFFAOYSA-N
XLogP4.48
TPSA176.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.48
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The IUPAC name of 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid (CID 15817055) is 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The canonical SMILES for 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is CCc1c(C(=O)O)nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(=O)Nc5ccc([N+](=O)[O-])cc5)c4)cc3n12.
What is the InChIKey of 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
The InChIKey is WSMGBQYGEIYBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O6/c1-2-18-21(24(38)39)33-22-23(37)32-17-9-16(26(27,28)29)19(10-20(17)35(18)22)34-8-7-13(12-34)11-30-25(40)31-14-3-5-15(6-4-14)36(41)42/h3-10,12H,2,11H2,1H3,(H,32,37)(H,38,39)(H2,30,31,40).
What are the key properties of 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid?
1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid has a molecular weight of 583.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyrrol-1-yl]-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 15817055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).