ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate

C26H24F3N5O6 — CID 15840188

About ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate

ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate (PubChem CID 15840188) has the molecular formula C26H24F3N5O6 and a molecular weight of 559.50 g/mol. Its IUPAC name is ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate
• PubChem CID: 15840188
• Molecular Formula: C26H24F3N5O6
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.17
• IUPAC Name: ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CCO)c2)cc1
• InChI: InChI=1S/C26H24F3N5O6/c1-2-40-24(38)16-3-5-17(6-4-16)31-25(39)30-13-15-7-8-33(14-15)20-12-21-19(11-18(20)26(27,28)29)32-22(36)23(37)34(21)9-10-35/h3-8,11-12,14,35H,2,9-10,13H2,1H3,(H,32,36)(H2,30,31,39)
• InChIKey: RNNOKMBXSAKEQH-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 147.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?

The IUPAC name of ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate (CID 15840188) is ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate.

What is the SMILES notation for ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?

The canonical SMILES for ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCc2ccn(-c3cc4c(cc3C(F)(F)F)[nH]c(=O)c(=O)n4CCO)c2)cc1.

What is the InChIKey of ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?

The InChIKey is RNNOKMBXSAKEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O6/c1-2-40-24(38)16-3-5-17(6-4-16)31-25(39)30-13-15-7-8-33(14-15)20-12-21-19(11-18(20)26(27,28)29)32-22(36)23(37)34(21)9-10-35/h3-8,11-12,14,35H,2,9-10,13H2,1H3,(H,32,36)(H2,30,31,39).

What are the key properties of ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate?

ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate has a molecular weight of 559.50 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[4-(2-hydroxyethyl)-2,3-dioxo-7-(trifluoromethyl)-1H-quinoxalin-6-yl]pyrrol-3-yl]methylcarbamoylamino]benzoate is sourced from PubChem (CID 15840188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).