methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate

C28H27ClN2O3 — CID 126024025

About methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate

methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate (PubChem CID 126024025) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
• PubChem CID: 126024025
• Molecular Formula: C28H27ClN2O3
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.17
• IUPAC Name: methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
• SMILES: COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccc(Cl)c2)c1C
• InChI: InChI=1S/C28H27ClN2O3/c1-17-14-22(19(3)30(17)24-13-9-12-23(29)16-24)15-25-26(28(33)34-5)20(4)31(27(25)32)18(2)21-10-7-6-8-11-21/h6-16,18H,1-5H3/b25-15-/t18-/m1/s1
• InChIKey: WPTDDWIZDZUSAX-SDPDQUOZSA-N
• XLogP: 6.18
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate (CID 126024025) is methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate.

What is the SMILES notation for methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate?

The canonical SMILES for methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate is COC(=O)C1=C(C)N([C@H](C)c2ccccc2)C(=O)/C1=C\c1cc(C)n(-c2cccc(Cl)c2)c1C.

What is the InChIKey of methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate?

The InChIKey is WPTDDWIZDZUSAX-SDPDQUOZSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c1-17-14-22(19(3)30(17)24-13-9-12-23(29)16-24)15-25-26(28(33)34-5)20(4)31(27(25)32)18(2)21-10-7-6-8-11-21/h6-16,18H,1-5H3/b25-15-/t18-/m1/s1.

What are the key properties of methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate?

methyl (4Z)-4-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 6.18, 5 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-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 126024025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).