(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one

C25H20Br2FNO2 — CID 126116778

About (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one

(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one (PubChem CID 126116778) has the molecular formula C25H20Br2FNO2 and a molecular weight of 545.25 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
• PubChem CID: 126116778
• Molecular Formula: C25H20Br2FNO2
• Molecular Weight: 545.25 g/mol
• Exact Mass: 542.98
• IUPAC Name: (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
• SMILES: CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c2ccccc21
• InChI: InChI=1S/C25H20Br2FNO2/c1-2-11-29-23-6-4-3-5-19(23)20(25(29)30)12-17-13-21(26)24(22(27)14-17)31-15-16-7-9-18(28)10-8-16/h3-10,12-14H,2,11,15H2,1H3/b20-12-
• InChIKey: CEZAHHWNNYEKLY-NDENLUEZSA-N
• XLogP: 7.23
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.25
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one (CID 126116778) is (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one.

What is the SMILES notation for (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one is CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)c2ccccc21.

What is the InChIKey of (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?

The InChIKey is CEZAHHWNNYEKLY-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20Br2FNO2/c1-2-11-29-23-6-4-3-5-19(23)20(25(29)30)12-17-13-21(26)24(22(27)14-17)31-15-16-7-9-18(28)10-8-16/h3-10,12-14H,2,11,15H2,1H3/b20-12-.

What are the key properties of (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one?

(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one has a molecular weight of 545.25 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one is sourced from PubChem (CID 126116778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).