[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C30H21Cl2N3O3 — CID 126402435

About [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126402435) has the molecular formula C30H21Cl2N3O3 and a molecular weight of 542.42 g/mol. Its IUPAC name is [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126402435
• Molecular Formula: C30H21Cl2N3O3
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.10
• IUPAC Name: [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: Cc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C30H21Cl2N3O3/c1-18-11-14-25-23(15-18)27(19-7-3-2-4-8-19)28(34-25)29(36)35-33-17-20-9-5-6-10-26(20)38-30(37)22-13-12-21(31)16-24(22)32/h2-17,34H,1H3,(H,35,36)
• InChIKey: PFGQXHNJSXGIKE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	7.43
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-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126402435) is [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is Cc1ccc2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Cl)cc3Cl)c(-c3ccccc3)c2c1.

What is the InChIKey of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is PFGQXHNJSXGIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2N3O3/c1-18-11-14-25-23(15-18)27(19-7-3-2-4-8-19)28(34-25)29(36)35-33-17-20-9-5-6-10-26(20)38-30(37)22-13-12-21(31)16-24(22)32/h2-17,34H,1H3,(H,35,36).

What are the key properties of [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

[2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 542.42 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(5-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126402435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).