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

C33H37N5O3 — CID 57079815

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

5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (PubChem CID 57079815) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
• PubChem CID: 57079815
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
• SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(CN2CCCC2)cc1)c1ccc(CCCN2CCCC2)cc1
• InChI: InChI=1S/C33H37N5O3/c39-33-31(29-22-28(38(40)41)15-16-30(29)35-33)32(34-27-13-9-25(10-14-27)23-37-19-3-4-20-37)26-11-7-24(8-12-26)6-5-21-36-17-1-2-18-36/h7-16,22,31H,1-6,17-21,23H2,(H,35,39)/b34-32+
• InChIKey: FKNHDFPOWNAQMQ-NWBJSICCSA-N
• XLogP: 6.08
• TPSA: 91.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one?

The IUPAC name of 5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one (CID 57079815) is 5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one.

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

The canonical SMILES for 5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C1/C(=N/c1ccc(CN2CCCC2)cc1)c1ccc(CCCN2CCCC2)cc1.

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

The InChIKey is FKNHDFPOWNAQMQ-NWBJSICCSA-N. The full InChI is InChI=1S/C33H37N5O3/c39-33-31(29-22-28(38(40)41)15-16-30(29)35-33)32(34-27-13-9-25(10-14-27)23-37-19-3-4-20-37)26-11-7-24(8-12-26)6-5-21-36-17-1-2-18-36/h7-16,22,31H,1-6,17-21,23H2,(H,35,39)/b34-32+.

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

5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one has a molecular weight of 551.69 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-3-[N-[4-(pyrrolidin-1-ylmethyl)phenyl]-C-[4-(3-pyrrolidin-1-ylpropyl)phenyl]carbonimidoyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 57079815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).