[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C31H20N4O5 — CID 126402873

About [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126402873) has the molecular formula C31H20N4O5 and a molecular weight of 528.52 g/mol. Its IUPAC name is [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126402873
• Molecular Formula: C31H20N4O5
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.14
• IUPAC Name: [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: N#Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc4c(c3)OCO4)[nH]c12
• InChI: InChI=1S/C31H20N4O5/c32-16-21-10-6-11-23-27(19-7-2-1-3-8-19)29(34-28(21)23)30(36)35-33-17-22-9-4-5-12-24(22)40-31(37)20-13-14-25-26(15-20)39-18-38-25/h1-15,17,34H,18H2,(H,35,36)
• InChIKey: SOLXVAJTPWSZLA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 125.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126402873) is [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is N#Cc1cccc2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc4c(c3)OCO4)[nH]c12.

What is the InChIKey of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is SOLXVAJTPWSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O5/c32-16-21-10-6-11-23-27(19-7-2-1-3-8-19)29(34-28(21)23)30(36)35-33-17-22-9-4-5-12-24(22)40-31(37)20-13-14-25-26(15-20)39-18-38-25/h1-15,17,34H,18H2,(H,35,36).

What are the key properties of [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 528.52 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(7-cyano-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126402873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).