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

C19H22N2O4 — CID 7616256

IUPACethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22N2O4/c1-6-25-19(24)14-12(3)20-16(17(22)18(23)21(4)5)15(14)13-9-7-11(2)8-10-13/h7-10,20H,6H2,1-5H3
InChIKeyIUNGQXRYKUMSNO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.75
Rot. Bonds5

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

ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 7616256) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID7616256
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(C)C)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22N2O4/c1-6-25-19(24)14-12(3)20-16(17(22)18(23)21(4)5)15(14)13-9-7-11(2)8-10-13/h7-10,20H,6H2,1-5H3
InChIKeyIUNGQXRYKUMSNO-UHFFFAOYSA-N
XLogP2.75
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616300
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 5-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616284
ethyl 2-methyl-5-[2-(2-methylanilino)-2-oxoacetyl]-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616366
ethyl 4-(4-fluorophenyl)-5-[2-[2-hydroxyethyl(propan-2-yl)amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616422
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616620
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616296
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7616418
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616372
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-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (CID 7616256) is ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N(C)C)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is IUNGQXRYKUMSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-6-25-19(24)14-12(3)20-16(17(22)18(23)21(4)5)15(14)13-9-7-11(2)8-10-13/h7-10,20H,6H2,1-5H3.
What are the key properties of ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).