(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C28H21FN2O4 — CID 108603624

About (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108603624) has the molecular formula C28H21FN2O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108603624
• Molecular Formula: C28H21FN2O4
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.15
• IUPAC Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4ccc(F)cc4)C3c3c[nH]c4ccccc34)ccc2O1
• InChI: InChI=1S/C28H21FN2O4/c1-15-12-17-13-16(6-11-23(17)35-15)26(32)24-25(21-14-30-22-5-3-2-4-20(21)22)31(28(34)27(24)33)19-9-7-18(29)8-10-19/h2-11,13-15,25,30,32H,12H2,1H3/b26-24+
• InChIKey: RRGWTBBHIZZQOL-SHHOIMCASA-N
• XLogP: 5.26
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108603624) is (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4ccc(F)cc4)C3c3c[nH]c4ccccc34)ccc2O1.

What is the InChIKey of (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is RRGWTBBHIZZQOL-SHHOIMCASA-N. The full InChI is InChI=1S/C28H21FN2O4/c1-15-12-17-13-16(6-11-23(17)35-15)26(32)24-25(21-14-30-22-5-3-2-4-20(21)22)31(28(34)27(24)33)19-9-7-18(29)8-10-19/h2-11,13-15,25,30,32H,12H2,1H3/b26-24+.

What are the key properties of (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

(4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 468.48 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-fluorophenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).