(5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C30H26ClN3O3 — CID 6394591

About (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6394591) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 6394591
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C30H26ClN3O3/c1-3-19(2)21-10-14-24(15-11-21)34-29(36)26(28(35)32-30(34)37)16-22-18-33(27-7-5-4-6-25(22)27)17-20-8-12-23(31)13-9-20/h4-16,18-19H,3,17H2,1-2H3,(H,32,35,37)/b26-16-
• InChIKey: UZDSJLDXBJFSMD-QQXSKIMKSA-N
• XLogP: 6.52
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	6.52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 6394591) is (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)C2=O)cc1.

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

The InChIKey is UZDSJLDXBJFSMD-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-3-19(2)21-10-14-24(15-11-21)34-29(36)26(28(35)32-30(34)37)16-22-18-33(27-7-5-4-6-25(22)27)17-20-8-12-23(31)13-9-20/h4-16,18-19H,3,17H2,1-2H3,(H,32,35,37)/b26-16-.

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

(5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 512.01 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6394591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).