ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C34H34N4O5S — CID 90941891

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

ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90941891) has the molecular formula C34H34N4O5S and a molecular weight of 610.74 g/mol. Its IUPAC name is ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90941891
• Molecular Formula: C34H34N4O5S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.22
• IUPAC Name: ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C34H34N4O5S/c1-4-43-34(40)25-15-20-29-30(23-25)36-33(39)31(29)32(24-11-7-5-8-12-24)35-26-16-18-27(19-17-26)38(22-21-37(2)3)44(41,42)28-13-9-6-10-14-28/h5-20,23,31H,4,21-22H2,1-3H3,(H,36,39)/b35-32+
• InChIKey: JSLFHZYIMHLZNR-LVYIWIAJSA-N
• XLogP: 5.48
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	5.48
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 ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90941891) is ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

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

The canonical SMILES for ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)S(=O)(=O)c2ccccc2)cc1)c1ccccc1.

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

The InChIKey is JSLFHZYIMHLZNR-LVYIWIAJSA-N. The full InChI is InChI=1S/C34H34N4O5S/c1-4-43-34(40)25-15-20-29-30(23-25)36-33(39)31(29)32(24-11-7-5-8-12-24)35-26-16-18-27(19-17-26)38(22-21-37(2)3)44(41,42)28-13-9-6-10-14-28/h5-20,23,31H,4,21-22H2,1-3H3,(H,36,39)/b35-32+.

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

ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 610.74 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90941891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).