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

C18H15F3N2O3 — CID 59198687

IUPACethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C18H15F3N2O3/c1-3-26-16(24)7-6-13-10(2)8-15-17(25)22-12-9-11(18(19,20)21)4-5-14(12)23(13)15/h4-9H,3H2,1-2H3,(H,22,25)/b7-6+
InChIKeyPNNWKPUTCIKJSI-VOTSOKGWSA-N
MW364.32 g/mol
LogP3.68
Rot. Bonds3

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

ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate (PubChem CID 59198687) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
PubChem CID59198687
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Nameethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C18H15F3N2O3/c1-3-26-16(24)7-6-13-10(2)8-15-17(25)22-12-9-11(18(19,20)21)4-5-14(12)23(13)15/h4-9H,3H2,1-2H3,(H,22,25)/b7-6+
InChIKeyPNNWKPUTCIKJSI-VOTSOKGWSA-N
XLogP3.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate (CID 59198687) is ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)cc2c(=O)[nH]c3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
The InChIKey is PNNWKPUTCIKJSI-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-3-26-16(24)7-6-13-10(2)8-15-17(25)22-12-9-11(18(19,20)21)4-5-14(12)23(13)15/h4-9H,3H2,1-2H3,(H,22,25)/b7-6+.
What are the key properties of ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate?
ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate has a molecular weight of 364.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-methyl-4-oxo-7-(trifluoromethyl)-5H-pyrrolo[1,2-a]quinoxalin-1-yl]prop-2-enoate is sourced from PubChem (CID 59198687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).