5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione

C32H28N6O6 — CID 57142336

About 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione

5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 57142336) has the molecular formula C32H28N6O6 and a molecular weight of 592.61 g/mol. Its IUPAC name is 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 57142336
• Molecular Formula: C32H28N6O6
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.21
• IUPAC Name: 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccc(/N=C(\c3ccc(CCCN4CCCC4=O)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)N1
• InChI: InChI=1S/C32H28N6O6/c39-27-4-2-16-37(27)15-1-3-19-5-9-21(10-6-19)29(28-24-18-23(38(43)44)13-14-25(24)34-31(28)41)33-22-11-7-20(8-12-22)17-26-30(40)36-32(42)35-26/h5-14,17-18,28H,1-4,15-16H2,(H,34,41)(H2,35,36,40,42)/b26-17?,33-29+
• InChIKey: DTXULTOQEXCPNK-RYYDORMZSA-N
• XLogP: 4.19
• TPSA: 163.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione (CID 57142336) is 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(/N=C(\c3ccc(CCCN4CCCC4=O)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)N1.

What is the InChIKey of 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is DTXULTOQEXCPNK-RYYDORMZSA-N. The full InChI is InChI=1S/C32H28N6O6/c39-27-4-2-16-37(27)15-1-3-19-5-9-21(10-6-19)29(28-24-18-23(38(43)44)13-14-25(24)34-31(28)41)33-22-11-7-20(8-12-22)17-26-30(40)36-32(42)35-26/h5-14,17-18,28H,1-4,15-16H2,(H,34,41)(H2,35,36,40,42)/b26-17?,33-29+.

What are the key properties of 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 592.61 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 57142336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).