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

C21H25FN2O5 — CID 7616562

IUPACethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOCCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccccc1F
InChIInChI=1S/C21H25FN2O5/c1-4-28-12-8-11-23-20(26)19(25)18-17(14-9-6-7-10-15(14)22)16(13(3)24-18)21(27)29-5-2/h6-7,9-10,24H,4-5,8,11-12H2,1-3H3,(H,23,26)
InChIKeyGNXSETYVXWJSSW-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.03
Rot. Bonds10

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

ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616562) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616562
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Nameethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOCCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccccc1F
InChIInChI=1S/C21H25FN2O5/c1-4-28-12-8-11-23-20(26)19(25)18-17(14-9-6-7-10-15(14)22)16(13(3)24-18)21(27)29-5-2/h6-7,9-10,24H,4-5,8,11-12H2,1-3H3,(H,23,26)
InChIKeyGNXSETYVXWJSSW-UHFFFAOYSA-N
XLogP3.03
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-fluorophenyl)-5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616551
ethyl 4-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(2-phenylethylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616587
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616544
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 5-[2-[bis(2-hydroxyethyl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616506
ethyl 5-[2-[di(propan-2-yl)amino]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616502
ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616525
ethyl 5-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616173
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616703

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616562) is ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOCCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1ccccc1F.
What is the InChIKey of ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is GNXSETYVXWJSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5/c1-4-28-12-8-11-23-20(26)19(25)18-17(14-9-6-7-10-15(14)22)16(13(3)24-18)21(27)29-5-2/h6-7,9-10,24H,4-5,8,11-12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).