methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C27H28N4O3S — CID 91352425

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

methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91352425) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91352425
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCN(C)CC2)cc1)c1cccs1
• InChI: InChI=1S/C27H28N4O3S/c1-30-11-13-31(14-12-30)17-18-5-8-20(9-6-18)28-25(23-4-3-15-35-23)24-21-10-7-19(27(33)34-2)16-22(21)29-26(24)32/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,29,32)/b28-25+
• InChIKey: JBSJOOHNFQOKNX-AZPGRJICSA-N
• XLogP: 4.14
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91352425) is methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCN(C)CC2)cc1)c1cccs1.

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

The InChIKey is JBSJOOHNFQOKNX-AZPGRJICSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-30-11-13-31(14-12-30)17-18-5-8-20(9-6-18)28-25(23-4-3-15-35-23)24-21-10-7-19(27(33)34-2)16-22(21)29-26(24)32/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,29,32)/b28-25+.

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

methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91352425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).