methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C31H30N6O4 — CID 91284870

About methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91284870) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91284870
• Molecular Formula: C31H30N6O4
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.23
• IUPAC Name: methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C(=O)N(C)CCN(C)C)cc1)c1ccc2nccnc2c1
• InChI: InChI=1S/C31H30N6O4/c1-36(2)15-16-37(3)30(39)19-5-9-22(10-6-19)34-28(20-8-12-24-26(17-20)33-14-13-32-24)27-23-11-7-21(31(40)41-4)18-25(23)35-29(27)38/h5-14,17-18,27H,15-16H2,1-4H3,(H,35,38)/b34-28+
• InChIKey: NUZCWFQCRKYVEP-CDSHQWRTSA-N
• XLogP: 3.91
• TPSA: 117.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91284870) is methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C(=O)N(C)CCN(C)C)cc1)c1ccc2nccnc2c1.

What is the InChIKey of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is NUZCWFQCRKYVEP-CDSHQWRTSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-36(2)15-16-37(3)30(39)19-5-9-22(10-6-19)34-28(20-8-12-24-26(17-20)33-14-13-32-24)27-23-11-7-21(31(40)41-4)18-25(23)35-29(27)38/h5-14,17-18,27H,15-16H2,1-4H3,(H,35,38)/b34-28+.

What are the key properties of methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 550.62 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91284870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).