5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C35H30N4O4 — CID 4616625

About 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 4616625) has the molecular formula C35H30N4O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 4616625
• Molecular Formula: C35H30N4O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.23
• IUPAC Name: 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc2[nH]cc(CC/N=C(\c3ccc(C)cc3)C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)c2c1
• InChI: InChI=1S/C35H30N4O4/c1-23-13-15-24(16-14-23)32(36-20-19-25-22-37-30-18-17-28(43-2)21-29(25)30)31-33(40)38(26-9-5-3-6-10-26)35(42)39(34(31)41)27-11-7-4-8-12-27/h3-18,21-22,31,37H,19-20H2,1-2H3/b36-32+
• InChIKey: QBZRVORDWOISNZ-WIKZRCHHSA-N
• XLogP: 6.33
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 4616625) is 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is COc1ccc2[nH]cc(CC/N=C(\c3ccc(C)cc3)C3C(=O)N(c4ccccc4)C(=O)N(c4ccccc4)C3=O)c2c1.

What is the InChIKey of 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

The InChIKey is QBZRVORDWOISNZ-WIKZRCHHSA-N. The full InChI is InChI=1S/C35H30N4O4/c1-23-13-15-24(16-14-23)32(36-20-19-25-22-37-30-18-17-28(43-2)21-29(25)30)31-33(40)38(26-9-5-3-6-10-26)35(42)39(34(31)41)27-11-7-4-8-12-27/h3-18,21-22,31,37H,19-20H2,1-2H3/b36-32+.

What are the key properties of 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?

5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 570.65 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-C-(4-methylphenyl)carbonimidoyl]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4616625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).