ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C18H19FN2O4 — CID 7616425

IUPACethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4/c1-4-20-17(23)16(22)15-14(11-6-8-12(19)9-7-11)13(10(3)21-15)18(24)25-5-2/h6-9,21H,4-5H2,1-3H3,(H,20,23)
InChIKeyMPEUUUBLNXTOSL-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.62
Rot. Bonds6

About ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616425) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616425
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Nameethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN2O4/c1-4-20-17(23)16(22)15-14(11-6-8-12(19)9-7-11)13(10(3)21-15)18(24)25-5-2/h6-9,21H,4-5H2,1-3H3,(H,20,23)
InChIKeyMPEUUUBLNXTOSL-UHFFFAOYSA-N
XLogP2.62
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-[[(1R)-1-phenylethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 7616471
ethyl 5-[2-(2,3-dimethylanilino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616491
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616465
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616372
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 5-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616173

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616425) is ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is MPEUUUBLNXTOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-4-20-17(23)16(22)15-14(11-6-8-12(19)9-7-11)13(10(3)21-15)18(24)25-5-2/h6-9,21H,4-5H2,1-3H3,(H,20,23).
What are the key properties of ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).