[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

C30H20N4O3 — CID 126399683

About [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399683) has the molecular formula C30H20N4O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 126399683
• Molecular Formula: C30H20N4O3
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.15
• IUPAC Name: [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
• SMILES: N#Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccccc3)[nH]c12
• InChI: InChI=1S/C30H20N4O3/c31-18-22-15-9-16-24-26(20-10-3-1-4-11-20)28(33-27(22)24)29(35)34-32-19-23-14-7-8-17-25(23)37-30(36)21-12-5-2-6-13-21/h1-17,19,33H,(H,34,35)
• InChIKey: KHSYYBPTKMEYKG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 107.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (CID 126399683) is [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

What is the SMILES notation for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

The canonical SMILES for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is N#Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccccc3)[nH]c12.

What is the InChIKey of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

The InChIKey is KHSYYBPTKMEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N4O3/c31-18-22-15-9-16-24-26(20-10-3-1-4-11-20)28(33-27(22)24)29(35)34-32-19-23-14-7-8-17-25(23)37-30(36)21-12-5-2-6-13-21/h1-17,19,33H,(H,34,35).

What are the key properties of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 484.52 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).