ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate

C17H16ClIN2O3 — CID 86731554

IUPACethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
SMILESCCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21
InChIInChI=1S/C17H16ClIN2O3/c1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10/h3-6,8,12H,2,7,9H2,1H3,(H,20,23)
InChIKeyIKOWWIGPNPTVNT-UHFFFAOYSA-N
MW458.68 g/mol
LogP3.65
Rot. Bonds4

About ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate

ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate (PubChem CID 86731554) has the molecular formula C17H16ClIN2O3 and a molecular weight of 458.68 g/mol. Its IUPAC name is ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
PubChem CID86731554
Molecular FormulaC17H16ClIN2O3
Molecular Weight458.68 g/mol
Exact Mass457.99
IUPAC Nameethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
SMILESCCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21
InChIInChI=1S/C17H16ClIN2O3/c1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10/h3-6,8,12H,2,7,9H2,1H3,(H,20,23)
InChIKeyIKOWWIGPNPTVNT-UHFFFAOYSA-N
XLogP3.65
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The IUPAC name of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate (CID 86731554) is ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate is CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.
What is the InChIKey of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The InChIKey is IKOWWIGPNPTVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIN2O3/c1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10/h3-6,8,12H,2,7,9H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate has a molecular weight of 458.68 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate is sourced from PubChem (CID 86731554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).