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

C19H22N2O5 — CID 7616316

IUPACethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCCO)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22N2O5/c1-4-26-19(25)14-12(3)21-16(17(23)18(24)20-9-10-22)15(14)13-7-5-11(2)6-8-13/h5-8,21-22H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyTXGSKSWWJKKEHL-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.77
Rot. Bonds7

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

ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 7616316) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
PubChem CID7616316
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCCO)c1-c1ccc(C)cc1
InChIInChI=1S/C19H22N2O5/c1-4-26-19(25)14-12(3)21-16(17(23)18(24)20-9-10-22)15(14)13-7-5-11(2)6-8-13/h5-8,21-22H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyTXGSKSWWJKKEHL-UHFFFAOYSA-N
XLogP1.77
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
ethyl 5-[2-[2-(dimethylamino)ethylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616173
ethyl 4-(2-fluorophenyl)-5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616551
ethyl 2-methyl-5-[2-(2-methylanilino)-2-oxoacetyl]-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616366
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616256
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
ethyl 5-[2-(3-fluoroanilino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616372
ethyl 5-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
CID 7616195
ethyl 5-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate (CID 7616316) is ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCCO)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is TXGSKSWWJKKEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-4-26-19(25)14-12(3)21-16(17(23)18(24)20-9-10-22)15(14)13-7-5-11(2)6-8-13/h5-8,21-22H,4,9-10H2,1-3H3,(H,20,24).
What are the key properties of ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).