ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate

C21H26N2O6 — CID 7616703

IUPACethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N2O6/c1-6-10-22-20(25)19(24)18-17(16(12(3)23-18)21(26)29-7-2)14-11-13(27-4)8-9-15(14)28-5/h8-9,11,23H,6-7,10H2,1-5H3,(H,22,25)
InChIKeyPGKOEOYIAPOFCA-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.89
Rot. Bonds9

About ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate

ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7616703) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID7616703
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nameethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N2O6/c1-6-10-22-20(25)19(24)18-17(16(12(3)23-18)21(26)29-7-2)14-11-13(27-4)8-9-15(14)28-5/h8-9,11,23H,6-7,10H2,1-5H3,(H,22,25)
InChIKeyPGKOEOYIAPOFCA-UHFFFAOYSA-N
XLogP2.89
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-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

ethyl 4-(2,5-dimethoxyphenyl)-5-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616715
ethyl 4-(2,4-dimethoxyphenyl)-2-methyl-5-[2-(2-methylpropylamino)-2-oxoacetyl]-1H-pyrrole-3-carboxylate
CID 7597469
ethyl 5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-4-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616658
ethyl 5-[2-[[(2S)-butan-2-yl]amino]-2-oxoacetyl]-4-(2,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7597471
ethyl 5-[2-(tert-butylamino)-2-oxoacetyl]-4-(3,4-dimethoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616728
ethyl 4-(2-fluorophenyl)-5-[2-(2-hydroxyethylamino)-2-oxoacetyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 7616551
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-(2-fluorophenyl)-2-methyl-5-[2-oxo-2-(2-phenylethylamino)acetyl]-1H-pyrrole-3-carboxylate
CID 7616587
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
ethyl 5-[2-(3-ethoxypropylamino)-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 7616562
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 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate (CID 7616703) is ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate is CCCNC(=O)C(=O)c1[nH]c(C)c(C(=O)OCC)c1-c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PGKOEOYIAPOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-6-10-22-20(25)19(24)18-17(16(12(3)23-18)21(26)29-7-2)14-11-13(27-4)8-9-15(14)28-5/h8-9,11,23H,6-7,10H2,1-5H3,(H,22,25).
What are the key properties of ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-[2-oxo-2-(propylamino)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).