5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C27H23N3O5S — CID 3777945

About 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3777945) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3777945
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(Cc3cccs3)C2=O)c2ccccc21
• InChI: InChI=1S/C27H23N3O5S/c1-34-23-10-4-5-11-24(23)35-13-12-29-16-18(20-8-2-3-9-22(20)29)15-21-25(31)28-27(33)30(26(21)32)17-19-7-6-14-36-19/h2-11,14-16H,12-13,17H2,1H3,(H,28,31,33)
• InChIKey: JCLZYVKGVANNKY-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 3777945) is 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is COc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(Cc3cccs3)C2=O)c2ccccc21.

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

The InChIKey is JCLZYVKGVANNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-34-23-10-4-5-11-24(23)35-13-12-29-16-18(20-8-2-3-9-22(20)29)15-21-25(31)28-27(33)30(26(21)32)17-19-7-6-14-36-19/h2-11,14-16H,12-13,17H2,1H3,(H,28,31,33).

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

5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 501.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3777945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).