[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C29H19Cl2N3O3 — CID 126401287

About [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126401287) has the molecular formula C29H19Cl2N3O3 and a molecular weight of 528.40 g/mol. Its IUPAC name is [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126401287
• Molecular Formula: C29H19Cl2N3O3
• Molecular Weight: 528.40 g/mol
• Exact Mass: 527.08
• IUPAC Name: [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H19Cl2N3O3/c30-20-14-15-21(23(31)16-20)29(36)37-25-13-7-4-10-19(25)17-32-34-28(35)27-26(18-8-2-1-3-9-18)22-11-5-6-12-24(22)33-27/h1-17,33H,(H,34,35)
• InChIKey: AQSNOGAMOIXLQA-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.40
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126401287) is [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccccc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1)c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is AQSNOGAMOIXLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2N3O3/c30-20-14-15-21(23(31)16-20)29(36)37-25-13-7-4-10-19(25)17-32-34-28(35)27-26(18-8-2-1-3-9-18)22-11-5-6-12-24(22)33-27/h1-17,33H,(H,34,35).

What are the key properties of [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

[2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 528.40 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126401287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).