methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate

C22H23BrN2O3 — CID 2583351

IUPACmethyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C(C(=O)OC)=C1C
InChIInChI=1S/C22H23BrN2O3/c1-6-24-15(4)20(22(27)28-5)19(21(24)26)11-16-10-13(2)25(14(16)3)18-9-7-8-17(23)12-18/h7-12H,6H2,1-5H3/b19-11-
InChIKeyHVJPPOGVQJQDKV-ODLFYWEKSA-N
MW443.34 g/mol
LogP4.55
Rot. Bonds4

About methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2583351) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2583351
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Namemethyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C(C(=O)OC)=C1C
InChIInChI=1S/C22H23BrN2O3/c1-6-24-15(4)20(22(27)28-5)19(21(24)26)11-16-10-13(2)25(14(16)3)18-9-7-8-17(23)12-18/h7-12H,6H2,1-5H3/b19-11-
InChIKeyHVJPPOGVQJQDKV-ODLFYWEKSA-N
XLogP4.55
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-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 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 4014473
ethyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126026954
methyl (4Z)-1-ethyl-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6183755
methyl 4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3502996
methyl (4Z)-4-[(5-bromo-2-methoxyphenyl)methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 5442787
methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-1-(3-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126002572
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065360
methyl 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 4524071
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063550
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6182388
methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245252
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126069065

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate (CID 2583351) is methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate is CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Br)c3)c2C)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is HVJPPOGVQJQDKV-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-6-24-15(4)20(22(27)28-5)19(21(24)26)11-16-10-13(2)25(14(16)3)18-9-7-8-17(23)12-18/h7-12H,6H2,1-5H3/b19-11-.
What are the key properties of methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 443.34 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2583351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).