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

C19H22N2O6 — CID 7616658

IUPACethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCCO)c1-c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O6/c1-4-27-19(25)14-11(2)21-16(17(23)18(24)20-9-10-22)15(14)12-5-7-13(26-3)8-6-12/h5-8,21-22H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyRVBKQVOOOKRBNT-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.47
Rot. Bonds8

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

ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616658) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID7616658
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Nameethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCCO)c1-c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O6/c1-4-27-19(25)14-11(2)21-16(17(23)18(24)20-9-10-22)15(14)12-5-7-13(26-3)8-6-12/h5-8,21-22H,4,9-10H2,1-3H3,(H,20,24)
InChIKeyRVBKQVOOOKRBNT-UHFFFAOYSA-N
XLogP1.47
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616316
ethyl 5-[2-(3-methoxypropylamino)-2-oxoacetyl]-2-methyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 7616314
ethyl 4-(4-methoxyphenyl)-5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616664
ethyl 5-[2-(2,2-dimethoxyethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616451
ethyl 5-[2-(ethylamino)-2-oxoacetyl]-4-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616425
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616703
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 4-(4-fluorophenyl)-2-methyl-5-[2-oxo-2-(prop-2-enylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616433
ethyl 5-[2-[butyl(ethyl)amino]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616620
ethyl 5-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616636
ethyl 4-(2,4-dimethoxyphenyl)-2-methyl-5-[2-(2-methylpropylamino)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7597469

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616658) is ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)NCCO)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is RVBKQVOOOKRBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-4-27-19(25)14-11(2)21-16(17(23)18(24)20-9-10-22)15(14)12-5-7-13(26-3)8-6-12/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]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).