(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

C28H21FN2O4 — CID 108603622

About (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione

(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (PubChem CID 108603622) has the molecular formula C28H21FN2O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 108603622
• Molecular Formula: C28H21FN2O4
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.15
• IUPAC Name: (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(c2ccc(F)cc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C28H21FN2O4/c29-18-8-10-19(11-9-18)31-25(21-15-30-22-6-2-1-5-20(21)22)24(27(33)28(31)34)26(32)17-7-12-23-16(14-17)4-3-13-35-23/h1-2,5-12,14-15,25,30,32H,3-4,13H2/b26-24+
• InChIKey: VIIJJRKMXHIUPQ-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)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione (CID 108603622) is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)C(c2c[nH]c3ccccc23)/C1=C(\O)c1ccc2c(c1)CCCO2.

What is the InChIKey of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is VIIJJRKMXHIUPQ-SHHOIMCASA-N. The full InChI is InChI=1S/C28H21FN2O4/c29-18-8-10-19(11-9-18)31-25(21-15-30-22-6-2-1-5-20(21)22)24(27(33)28(31)34)26(32)17-7-12-23-16(14-17)4-3-13-35-23/h1-2,5-12,14-15,25,30,32H,3-4,13H2/b26-24+.

What are the key properties of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione?

(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-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)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-1-(4-fluorophenyl)-5-(1H-indol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108603622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).