(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one

C23H17ClFNO3 — CID 21370046

About (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one (PubChem CID 21370046) has the molecular formula C23H17ClFNO3 and a molecular weight of 409.84 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
• PubChem CID: 21370046
• Molecular Formula: C23H17ClFNO3
• Molecular Weight: 409.84 g/mol
• Exact Mass: 409.09
• IUPAC Name: (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
• SMILES: COc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C23H17ClFNO3/c1-28-22-11-14(6-9-21(22)29-13-15-4-2-3-5-19(15)25)10-18-17-8-7-16(24)12-20(17)26-23(18)27/h2-12H,13H2,1H3,(H,26,27)/b18-10+
• InChIKey: OZUHGXIJVDIJFN-VCHYOVAHSA-N
• XLogP: 5.56
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.84
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?

The IUPAC name of (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one (CID 21370046) is (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one.

What is the SMILES notation for (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?

The canonical SMILES for (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3cc(Cl)ccc32)ccc1OCc1ccccc1F.

What is the InChIKey of (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?

The InChIKey is OZUHGXIJVDIJFN-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H17ClFNO3/c1-28-22-11-14(6-9-21(22)29-13-15-4-2-3-5-19(15)25)10-18-17-8-7-16(24)12-20(17)26-23(18)27/h2-12H,13H2,1H3,(H,26,27)/b18-10+.

What are the key properties of (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one?

(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one has a molecular weight of 409.84 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 21370046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).