ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

C22H20F3N5O4 — CID 15817049

IUPACethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(C)=O)c4)cc3n2c1C
InChIInChI=1S/C22H20F3N5O4/c1-4-34-21(33)18-11(2)30-17-8-16(29-6-5-13(10-29)9-26-12(3)31)14(22(23,24)25)7-15(17)27-20(32)19(30)28-18/h5-8,10H,4,9H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyMQTITDCDTUEOIG-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.11
Rot. Bonds5

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

ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 15817049) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
PubChem CID15817049
Molecular FormulaC22H20F3N5O4
Molecular Weight475.43 g/mol
Exact Mass475.15
IUPAC Nameethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(C)=O)c4)cc3n2c1C
InChIInChI=1S/C22H20F3N5O4/c1-4-34-21(33)18-11(2)30-17-8-16(29-6-5-13(10-29)9-26-12(3)31)14(22(23,24)25)7-15(17)27-20(32)19(30)28-18/h5-8,10H,4,9H2,1-3H3,(H,26,31)(H,27,32)
InChIKeyMQTITDCDTUEOIG-UHFFFAOYSA-N
XLogP3.11
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (CID 15817049) is ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is CCOC(=O)c1nc2c(=O)[nH]c3cc(C(F)(F)F)c(-n4ccc(CNC(C)=O)c4)cc3n2c1C.
What is the InChIKey of ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is MQTITDCDTUEOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-4-34-21(33)18-11(2)30-17-8-16(29-6-5-13(10-29)9-26-12(3)31)14(22(23,24)25)7-15(17)27-20(32)19(30)28-18/h5-8,10H,4,9H2,1-3H3,(H,26,31)(H,27,32).
What are the key properties of ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 475.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-(acetamidomethyl)pyrrol-1-yl]-1-methyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 15817049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).