1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C29H24FN3O5 — CID 3766781

About 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3766781) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3766781
• Molecular Formula: C29H24FN3O5
• Molecular Weight: 513.53 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1
• InChI: InChI=1S/C29H24FN3O5/c1-37-22-6-4-7-23(17-22)38-15-5-14-32-18-19(24-8-2-3-9-26(24)32)16-25-27(34)31-29(36)33(28(25)35)21-12-10-20(30)11-13-21/h2-4,6-13,16-18H,5,14-15H2,1H3,(H,31,34,36)
• InChIKey: AJDOAYXMFRBXPH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.53
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3766781) is 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cccc(OCCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1.

What is the InChIKey of 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is AJDOAYXMFRBXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5/c1-37-22-6-4-7-23(17-22)38-15-5-14-32-18-19(24-8-2-3-9-26(24)32)16-25-27(34)31-29(36)33(28(25)35)21-12-10-20(30)11-13-21/h2-4,6-13,16-18H,5,14-15H2,1H3,(H,31,34,36).

What are the key properties of 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 513.53 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-5-[[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3766781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).