methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H27FN6O4 — CID 91595848

About methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91595848) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91595848
• Molecular Formula: C30H27FN6O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.21
• IUPAC Name: methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(F)c1)c1ccc2nccnc2c1
• InChI: InChI=1S/C30H27FN6O4/c1-36(2)16-26(38)37(3)25-10-7-19(15-21(25)31)34-28(17-6-9-22-24(13-17)33-12-11-32-22)27-20-8-5-18(30(40)41-4)14-23(20)35-29(27)39/h5-15,27H,16H2,1-4H3,(H,35,39)/b34-28+
• InChIKey: CREZBKMKLTZECA-CDSHQWRTSA-N
• XLogP: 3.94
• TPSA: 117.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.94
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)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91595848) is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(F)c1)c1ccc2nccnc2c1.

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

The InChIKey is CREZBKMKLTZECA-CDSHQWRTSA-N. The full InChI is InChI=1S/C30H27FN6O4/c1-36(2)16-26(38)37(3)25-10-7-19(15-21(25)31)34-28(17-6-9-22-24(13-17)33-12-11-32-22)27-20-8-5-18(30(40)41-4)14-23(20)35-29(27)39/h5-15,27H,16H2,1-4H3,(H,35,39)/b34-28+.

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

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 554.58 g/mol, XLogP of 3.94, 7 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)acetyl]-methylamino]-3-fluorophenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91595848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).