ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H26N4O5 — CID 90917621

About ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90917621) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90917621
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(-c2nccn2C)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H26N4O5/c1-3-37-30(36)20-6-10-22-23(16-20)33-29(35)26(22)27(19-7-11-24-25(17-19)39-15-14-38-24)32-21-8-4-18(5-9-21)28-31-12-13-34(28)2/h4-13,16-17,26H,3,14-15H2,1-2H3,(H,33,35)/b32-27+
• InChIKey: NUFCDNUGVYHHDW-QVAGMWBUSA-N
• XLogP: 4.89
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	4.89
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 ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90917621) is ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(-c2nccn2C)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is NUFCDNUGVYHHDW-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H26N4O5/c1-3-37-30(36)20-6-10-22-23(16-20)33-29(35)26(22)27(19-7-11-24-25(17-19)39-15-14-38-24)32-21-8-4-18(5-9-21)28-31-12-13-34(28)2/h4-13,16-17,26H,3,14-15H2,1-2H3,(H,33,35)/b32-27+.

What are the key properties of ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1-methylimidazol-2-yl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90917621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).