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

C31H35N3O3 — CID 90940071

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

methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90940071) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90940071
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCCCCCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1
• InChI: InChI=1S/C31H35N3O3/c1-4-5-6-10-19-34(2)21-22-13-16-25(17-14-22)32-29(23-11-8-7-9-12-23)28-26-18-15-24(31(36)37-3)20-27(26)33-30(28)35/h7-9,11-18,20,28H,4-6,10,19,21H2,1-3H3,(H,33,35)/b32-29+
• InChIKey: JLPGZGQSEXPQJI-UUDCSCGESA-N
• XLogP: 6.34
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90940071) is methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCCCCCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1.

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

The InChIKey is JLPGZGQSEXPQJI-UUDCSCGESA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-5-6-10-19-34(2)21-22-13-16-25(17-14-22)32-29(23-11-8-7-9-12-23)28-26-18-15-24(31(36)37-3)20-27(26)33-30(28)35/h7-9,11-18,20,28H,4-6,10,19,21H2,1-3H3,(H,33,35)/b32-29+.

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

methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90940071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).