5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

C33H38N4O3 — CID 88817000

About 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 88817000) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 88817000
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCN1C(=O)C(=C(/C=C2/N(C)c3ccccc3C2(C)C)/C=C2/N(C)c3ccccc3C2(C)C)C(=O)N(CC)C1=O
• InChI: InChI=1S/C33H38N4O3/c1-9-36-29(38)28(30(39)37(10-2)31(36)40)21(19-26-32(3,4)22-15-11-13-17-24(22)34(26)7)20-27-33(5,6)23-16-12-14-18-25(23)35(27)8/h11-20H,9-10H2,1-8H3/b26-19+,27-20+
• InChIKey: ZJZGQMZVAKEQEY-VCNVVWDHSA-N
• XLogP: 5.74
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (CID 88817000) is 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=C(/C=C2/N(C)c3ccccc3C2(C)C)/C=C2/N(C)c3ccccc3C2(C)C)C(=O)N(CC)C1=O.

What is the InChIKey of 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is ZJZGQMZVAKEQEY-VCNVVWDHSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-9-36-29(38)28(30(39)37(10-2)31(36)40)21(19-26-32(3,4)22-15-11-13-17-24(22)34(26)7)20-27-33(5,6)23-16-12-14-18-25(23)35(27)8/h11-20H,9-10H2,1-8H3/b26-19+,27-20+.

What are the key properties of 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?

5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 538.69 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1E,3E)-1,3-bis(1,3,3-trimethylindol-2-ylidene)propan-2-ylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 88817000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).