ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate

C20H19F3N4O5 — CID 22097100

IUPACethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(C)=O)c3)cc21
InChIInChI=1S/C20H19F3N4O5/c1-3-32-17(29)10-27-16-7-15(26-5-4-12(9-26)8-24-11(2)28)13(20(21,22)23)6-14(16)25-18(30)19(27)31/h4-7,9H,3,8,10H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyLKEMBEXKUFWPHR-UHFFFAOYSA-N
MW452.39 g/mol
LogP1.70
Rot. Bonds6

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

ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate (PubChem CID 22097100) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
PubChem CID22097100
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Nameethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(C)=O)c3)cc21
InChIInChI=1S/C20H19F3N4O5/c1-3-32-17(29)10-27-16-7-15(26-5-4-12(9-26)8-24-11(2)28)13(20(21,22)23)6-14(16)25-18(30)19(27)31/h4-7,9H,3,8,10H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyLKEMBEXKUFWPHR-UHFFFAOYSA-N
XLogP1.70
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate?
The IUPAC name of ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate (CID 22097100) is ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate is CCOC(=O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(C)=O)c3)cc21.
What is the InChIKey of ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate?
The InChIKey is LKEMBEXKUFWPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c1-3-32-17(29)10-27-16-7-15(26-5-4-12(9-26)8-24-11(2)28)13(20(21,22)23)6-14(16)25-18(30)19(27)31/h4-7,9H,3,8,10H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate?
ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate has a molecular weight of 452.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[3-(acetamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetate is sourced from PubChem (CID 22097100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).