5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

C28H24ClN3O3 — CID 1399805

About 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione

5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1399805) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 1399805
• Molecular Formula: C28H24ClN3O3
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.15
• IUPAC Name: 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl
• InChI: InChI=1S/C28H24ClN3O3/c29-24-9-5-4-8-22(24)18-31-14-13-21-16-20(10-11-25(21)31)17-23-26(33)30-28(35)32(27(23)34)15-12-19-6-2-1-3-7-19/h1-11,16-17H,12-15,18H2,(H,30,33,35)
• InChIKey: YSKNQISURFEAKJ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 1399805) is 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCc2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCN2Cc1ccccc1Cl.

What is the InChIKey of 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is YSKNQISURFEAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c29-24-9-5-4-8-22(24)18-31-14-13-21-16-20(10-11-25(21)31)17-23-26(33)30-28(35)32(27(23)34)15-12-19-6-2-1-3-7-19/h1-11,16-17H,12-15,18H2,(H,30,33,35).

What are the key properties of 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione?

5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 485.97 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(2-chlorophenyl)methyl]-2,3-dihydroindol-5-yl]methylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1399805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).