(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

C30H27FN2O4 — CID 108696121

About (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione

(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108696121) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108696121
• Molecular Formula: C30H27FN2O4
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.20
• IUPAC Name: (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2cn(C)c3ccccc23)cc1C
• InChI: InChI=1S/C30H27FN2O4/c1-17-14-25(37-4)18(2)13-22(17)28(34)26-27(23-16-32(3)24-8-6-5-7-21(23)24)33(30(36)29(26)35)15-19-9-11-20(31)12-10-19/h5-14,16,27,34H,15H2,1-4H3/b28-26+
• InChIKey: MBOKTZMJMLCJDF-BYCLXTJYSA-N
• XLogP: 5.56
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione (CID 108696121) is (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2cn(C)c3ccccc23)cc1C.

What is the InChIKey of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is MBOKTZMJMLCJDF-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-17-14-25(37-4)18(2)13-22(17)28(34)26-27(23-16-32(3)24-8-6-5-7-21(23)24)33(30(36)29(26)35)15-19-9-11-20(31)12-10-19/h5-14,16,27,34H,15H2,1-4H3/b28-26+.

What are the key properties of (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione?

(4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 498.55 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108696121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).