2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

C29H24N4O5 — CID 1366404

About 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 1366404) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• PubChem CID: 1366404
• Molecular Formula: C29H24N4O5
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.17
• IUPAC Name: 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• SMILES: CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1
• InChI: InChI=1S/C29H24N4O5/c1-2-38-22-14-12-21(13-15-22)33-28(36)24(27(35)31-29(33)37)16-19-17-32(25-11-7-6-10-23(19)25)18-26(34)30-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,30,34)(H,31,35,37)
• InChIKey: ZHTCVYZWRRGBKU-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 109.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (CID 1366404) is 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1.

What is the InChIKey of 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The InChIKey is ZHTCVYZWRRGBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-2-38-22-14-12-21(13-15-22)33-28(36)24(27(35)31-29(33)37)16-19-17-32(25-11-7-6-10-23(19)25)18-26(34)30-20-8-4-3-5-9-20/h3-17H,2,18H2,1H3,(H,30,34)(H,31,35,37).

What are the key properties of 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 508.53 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 1366404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).