methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C37H36N4O4 — CID 91078465

About methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91078465) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91078465
• Molecular Formula: C37H36N4O4
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.27
• IUPAC Name: methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(Cc2ccccc2)C(=O)CN2CCCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C37H36N4O4/c1-45-37(44)28-15-20-31-32(23-28)39-36(43)34(31)35(27-13-7-3-8-14-27)38-29-16-18-30(19-17-29)41(24-26-11-5-2-6-12-26)33(42)25-40-21-9-4-10-22-40/h2-3,5-8,11-20,23,34H,4,9-10,21-22,24-25H2,1H3,(H,39,43)/b38-35+
• InChIKey: HDQDDIVWVRYDGJ-OBEQGSJMSA-N
• XLogP: 6.35
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91078465) is methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(Cc2ccccc2)C(=O)CN2CCCCC2)cc1)c1ccccc1.

What is the InChIKey of methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is HDQDDIVWVRYDGJ-OBEQGSJMSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-45-37(44)28-15-20-31-32(23-28)39-36(43)34(31)35(27-13-7-3-8-14-27)38-29-16-18-30(19-17-29)41(24-26-11-5-2-6-12-26)33(42)25-40-21-9-4-10-22-40/h2-3,5-8,11-20,23,34H,4,9-10,21-22,24-25H2,1H3,(H,39,43)/b38-35+.

What are the key properties of methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91078465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).