3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one

C34H26N6O4 — CID 137144313

About 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one

3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one (PubChem CID 137144313) has the molecular formula C34H26N6O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one
• PubChem CID: 137144313
• Molecular Formula: C34H26N6O4
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.20
• IUPAC Name: 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one
• SMILES: O=C1Nc2ccccc2/C1=N/c1ccc(C(=O)N2CCN(C(=O)c3ccc(/N=C4\C(=O)Nc5ccccc54)cc3)CC2)cc1
• InChI: InChI=1S/C34H26N6O4/c41-31-29(25-5-1-3-7-27(25)37-31)35-23-13-9-21(10-14-23)33(43)39-17-19-40(20-18-39)34(44)22-11-15-24(16-12-22)36-30-26-6-2-4-8-28(26)38-32(30)42/h1-16H,17-20H2,(H,35,37,41)(H,36,38,42)
• InChIKey: RFJSASSEGYRDIZ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 123.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one?

The IUPAC name of 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one (CID 137144313) is 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one.

What is the SMILES notation for 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one?

The canonical SMILES for 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/c1ccc(C(=O)N2CCN(C(=O)c3ccc(/N=C4\C(=O)Nc5ccccc54)cc3)CC2)cc1.

What is the InChIKey of 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one?

The InChIKey is RFJSASSEGYRDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O4/c41-31-29(25-5-1-3-7-27(25)37-31)35-23-13-9-21(10-14-23)33(43)39-17-19-40(20-18-39)34(44)22-11-15-24(16-12-22)36-30-26-6-2-4-8-28(26)38-32(30)42/h1-16H,17-20H2,(H,35,37,41)(H,36,38,42).

What are the key properties of 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one?

3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one has a molecular weight of 582.62 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[(2-oxo-1H-indol-3-ylidene)amino]benzoyl]piperazine-1-carbonyl]phenyl]imino-1H-indol-2-one is sourced from PubChem (CID 137144313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).