ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate

C18H17F3N2O3 — CID 59198660

IUPACethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate
SMILESCCOC(=O)CCc1cc(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C18H17F3N2O3/c1-3-26-15(24)7-5-12-8-10(2)16-17(25)22-13-9-11(18(19,20)21)4-6-14(13)23(12)16/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,25)
InChIKeyBFDKNMGBTSURAL-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.60
Rot. Bonds4

About ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate

ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate (PubChem CID 59198660) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate
PubChem CID59198660
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Nameethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate
SMILESCCOC(=O)CCc1cc(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C18H17F3N2O3/c1-3-26-15(24)7-5-12-8-10(2)16-17(25)22-13-9-11(18(19,20)21)4-6-14(13)23(12)16/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,25)
InChIKeyBFDKNMGBTSURAL-UHFFFAOYSA-N
XLogP3.60
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate (CID 59198660) is ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate is CCOC(=O)CCc1cc(C)c2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
The InChIKey is BFDKNMGBTSURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-3-26-15(24)7-5-12-8-10(2)16-17(25)22-13-9-11(18(19,20)21)4-6-14(13)23(12)16/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate?
ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate has a molecular weight of 366.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]propanoate is sourced from PubChem (CID 59198660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).