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

C28H28N2O3 — CID 1018637

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

methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate (PubChem CID 1018637) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate
• PubChem CID: 1018637
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-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(-c2ccccc2)c1C
• InChI: InChI=1S/C28H28N2O3/c1-18-16-23(20(3)29(18)24-14-10-7-11-15-24)17-25-26(28(32)33-5)21(4)30(27(25)31)19(2)22-12-8-6-9-13-22/h6-17,19H,1-5H3/b25-17-/t19-/m1/s1
• InChIKey: AUIBSMVRJKNJQN-DWGAWOTKSA-N
• XLogP: 5.53
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.53
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-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate?

The IUPAC name of methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate (CID 1018637) is methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate.

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

The canonical SMILES for methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-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(-c2ccccc2)c1C.

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

The InChIKey is AUIBSMVRJKNJQN-DWGAWOTKSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18-16-23(20(3)29(18)24-14-10-7-11-15-24)17-25-26(28(32)33-5)21(4)30(27(25)31)19(2)22-12-8-6-9-13-22/h6-17,19H,1-5H3/b25-17-/t19-/m1/s1.

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

methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 1018637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).