methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate

C17H20N2O5 — CID 168563884

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
SMILESC=CCOc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1
InChIInChI=1S/C17H20N2O5/c1-3-10-24-13-6-4-12(5-7-13)18-15-14(17(22)23-2)11-19(8-9-20)16(15)21/h3-7,18,20H,1,8-11H2,2H3
InChIKeyINEDQOISRJIYSF-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.92
Rot. Bonds8

About methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate (PubChem CID 168563884) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
PubChem CID168563884
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
SMILESC=CCOc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1
InChIInChI=1S/C17H20N2O5/c1-3-10-24-13-6-4-12(5-7-13)18-15-14(17(22)23-2)11-19(8-9-20)16(15)21/h3-7,18,20H,1,8-11H2,2H3
InChIKeyINEDQOISRJIYSF-UHFFFAOYSA-N
XLogP0.92
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201
methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561654
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-thiophen-3-ylanilino)-2H-pyrrole-3-carboxylate
CID 168562909
methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561350
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565255
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate (CID 168563884) is methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate is C=CCOc1ccc(NC2=C(C(=O)OC)CN(CCO)C2=O)cc1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate?
The InChIKey is INEDQOISRJIYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-10-24-13-6-4-12(5-7-13)18-15-14(17(22)23-2)11-19(8-9-20)16(15)21/h3-7,18,20H,1,8-11H2,2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).