5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

C28H26N4O4 — CID 57071582

About 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one

5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 57071582) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
• PubChem CID: 57071582
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(CCCN2CCCC2=O)cc1)c1ccccc1
• InChI: InChI=1S/C28H26N4O4/c33-25-9-5-17-31(25)16-4-6-19-10-12-21(13-11-19)29-27(20-7-2-1-3-8-20)26-23-18-22(32(35)36)14-15-24(23)30-28(26)34/h1-3,7-8,10-15,18,26H,4-6,9,16-17H2,(H,30,34)/b29-27+
• InChIKey: IVNJIDYIAGCICG-ORIPQNMZSA-N
• XLogP: 5.01
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

The IUPAC name of 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one (CID 57071582) is 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(CCCN2CCCC2=O)cc1)c1ccccc1.

What is the InChIKey of 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

The InChIKey is IVNJIDYIAGCICG-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H26N4O4/c33-25-9-5-17-31(25)16-4-6-19-10-12-21(13-11-19)29-27(20-7-2-1-3-8-20)26-23-18-22(32(35)36)14-15-24(23)30-28(26)34/h1-3,7-8,10-15,18,26H,4-6,9,16-17H2,(H,30,34)/b29-27+.

What are the key properties of 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one?

5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 482.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-3-[N-[4-[3-(2-oxopyrrolidin-1-yl)propyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57071582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).