(5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione

C29H24N4O6 — CID 126022996

About (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione

(5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126022996) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 126022996
• Molecular Formula: C29H24N4O6
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.17
• IUPAC Name: (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione
• SMILES: COCCN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N(c2ccccc2)C1=O
• InChI: InChI=1S/C29H24N4O6/c1-39-16-15-31-27(34)25(28(35)32(29(31)36)22-7-3-2-4-8-22)17-21-19-30(26-10-6-5-9-24(21)26)18-20-11-13-23(14-12-20)33(37)38/h2-14,17,19H,15-16,18H2,1H3/b25-17-
• InChIKey: SLQLLQSJDALGGS-UQQQWYQISA-N
• XLogP: 4.62
• TPSA: 114.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione (CID 126022996) is (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione is COCCN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N(c2ccccc2)C1=O.

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

The InChIKey is SLQLLQSJDALGGS-UQQQWYQISA-N. The full InChI is InChI=1S/C29H24N4O6/c1-39-16-15-31-27(34)25(28(35)32(29(31)36)22-7-3-2-4-8-22)17-21-19-30(26-10-6-5-9-24(21)26)18-20-11-13-23(14-12-20)33(37)38/h2-14,17,19H,15-16,18H2,1H3/b25-17-.

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

(5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 524.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2-methoxyethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126022996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).