1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H17ClFN3O3S — CID 91410607

About 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91410607) has the molecular formula C26H17ClFN3O3S and a molecular weight of 505.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91410607
• Molecular Formula: C26H17ClFN3O3S
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.07
• IUPAC Name: 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cn1c(Oc2ccc(F)cc2)c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
• InChI: InChI=1S/C26H17ClFN3O3S/c1-30-22-5-3-2-4-19(22)20(25(30)34-18-12-8-16(28)9-13-18)14-21-23(32)29-26(35)31(24(21)33)17-10-6-15(27)7-11-17/h2-14H,1H3,(H,29,32,35)
• InChIKey: MOLONAOJYZWEPZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91410607) is 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1c(Oc2ccc(F)cc2)c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21.

What is the InChIKey of 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is MOLONAOJYZWEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN3O3S/c1-30-22-5-3-2-4-19(22)20(25(30)34-18-12-8-16(28)9-13-18)14-21-23(32)29-26(35)31(24(21)33)17-10-6-15(27)7-11-17/h2-14H,1H3,(H,29,32,35).

What are the key properties of 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 505.96 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91410607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).