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

C30H31N3O4 — CID 91548858

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

methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91548858) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91548858
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCC(OC)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-36-24-14-16-33(17-15-24)19-20-8-11-23(12-9-20)31-28(21-6-4-3-5-7-21)27-25-13-10-22(30(35)37-2)18-26(25)32-29(27)34/h3-13,18,24,27H,14-17,19H2,1-2H3,(H,32,34)/b31-28+
• InChIKey: IKTSOIZCPRQICX-CCFHIKDMSA-N
• XLogP: 4.94
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.94
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-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91548858) is methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCC(OC)CC2)cc1)c1ccccc1.

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

The InChIKey is IKTSOIZCPRQICX-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-36-24-14-16-33(17-15-24)19-20-8-11-23(12-9-20)31-28(21-6-4-3-5-7-21)27-25-13-10-22(30(35)37-2)18-26(25)32-29(27)34/h3-13,18,24,27H,14-17,19H2,1-2H3,(H,32,34)/b31-28+.

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

methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91548858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).