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

C26H22N4O5S — CID 91123802

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

methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91123802) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91123802
• Molecular Formula: C26H22N4O5S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.13
• IUPAC Name: methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CC#N)S(C)(=O)=O)cc1)c1ccccc1
• InChI: InChI=1S/C26H22N4O5S/c1-35-26(32)18-8-13-21-22(16-18)29-25(31)23(21)24(17-6-4-3-5-7-17)28-19-9-11-20(12-10-19)30(15-14-27)36(2,33)34/h3-13,16,23H,15H2,1-2H3,(H,29,31)/b28-24+
• InChIKey: ADJGWMJLHSFBPS-ZZIIXHQDSA-N
• XLogP: 3.62
• TPSA: 128.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91123802) is methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CC#N)S(C)(=O)=O)cc1)c1ccccc1.

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

The InChIKey is ADJGWMJLHSFBPS-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H22N4O5S/c1-35-26(32)18-8-13-21-22(16-18)29-25(31)23(21)24(17-6-4-3-5-7-17)28-19-9-11-20(12-10-19)30(15-14-27)36(2,33)34/h3-13,16,23H,15H2,1-2H3,(H,29,31)/b28-24+.

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

methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 502.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[cyanomethyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91123802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).