5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

C26H20N4O3 — CID 57134613

About 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one

5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 57134613) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
• PubChem CID: 57134613
• Molecular Formula: C26H20N4O3
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.15
• IUPAC Name: 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(Cn2cccc2)cc1)c1ccccc1
• InChI: InChI=1S/C26H20N4O3/c31-26-24(22-16-21(30(32)33)12-13-23(22)28-26)25(19-6-2-1-3-7-19)27-20-10-8-18(9-11-20)17-29-14-4-5-15-29/h1-16,24H,17H2,(H,28,31)/b27-25+
• InChIKey: AZXWLQXJJFAWFG-IMVLJIQESA-N
• XLogP: 5.30
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	5.30
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-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?

The IUPAC name of 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (CID 57134613) is 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?

The canonical SMILES for 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(Cn2cccc2)cc1)c1ccccc1.

What is the InChIKey of 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?

The InChIKey is AZXWLQXJJFAWFG-IMVLJIQESA-N. The full InChI is InChI=1S/C26H20N4O3/c31-26-24(22-16-21(30(32)33)12-13-23(22)28-26)25(19-6-2-1-3-7-19)27-20-10-8-18(9-11-20)17-29-14-4-5-15-29/h1-16,24H,17H2,(H,28,31)/b27-25+.

What are the key properties of 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?

5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 436.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-3-[C-phenyl-N-[4-(pyrrol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57134613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).