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

C31H26N6O6 — CID 57147635

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

5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 57147635) has the molecular formula C31H26N6O6 and a molecular weight of 578.59 g/mol. Its IUPAC name is 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
• PubChem CID: 57147635
• Molecular Formula: C31H26N6O6
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.19
• IUPAC Name: 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccc(/N=C(\c3ccc(CCN4CCCC4=O)cc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)N1
• InChI: InChI=1S/C31H26N6O6/c38-26-2-1-14-36(26)15-13-18-3-7-20(8-4-18)28(27-23-17-22(37(42)43)11-12-24(23)33-30(27)40)32-21-9-5-19(6-10-21)16-25-29(39)35-31(41)34-25/h3-12,16-17,27H,1-2,13-15H2,(H,33,40)(H2,34,35,39,41)/b25-16?,32-28+
• InChIKey: RRKGTPKZHVFICC-JONCNGSZSA-N
• XLogP: 3.80
• TPSA: 163.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	3.80
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-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione (CID 57147635) is 5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc(/N=C(\c3ccc(CCN4CCCC4=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-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione?

The InChIKey is RRKGTPKZHVFICC-JONCNGSZSA-N. The full InChI is InChI=1S/C31H26N6O6/c38-26-2-1-14-36(26)15-13-18-3-7-20(8-4-18)28(27-23-17-22(37(42)43)11-12-24(23)33-30(27)40)32-21-9-5-19(6-10-21)16-25-29(39)35-31(41)34-25/h3-12,16-17,27H,1-2,13-15H2,(H,33,40)(H2,34,35,39,41)/b25-16?,32-28+.

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

5-[[4-[[(5-nitro-2-oxo-1,3-dihydroindol-3-yl)-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 578.59 g/mol, XLogP of 3.80, 8 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-[2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]methylidene]amino]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 57147635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).