[2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C31H23BrClN3O3 — CID 126401628

About [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126401628) has the molecular formula C31H23BrClN3O3 and a molecular weight of 600.90 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 126401628
• Molecular Formula: C31H23BrClN3O3
• Molecular Weight: 600.90 g/mol
• Exact Mass: 599.06
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: Cc1cc(C)c2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Br)cc3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C31H23BrClN3O3/c1-18-15-19(2)28-24(16-18)27(23-8-4-5-9-25(23)33)29(35-28)30(37)36-34-17-21-7-3-6-10-26(21)39-31(38)20-11-13-22(32)14-12-20/h3-17,35H,1-2H3,(H,36,37)
• InChIKey: FZZXZTGONKMKEV-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.90
LogP ≤ 5	7.85
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-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126401628) is [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is Cc1cc(C)c2[nH]c(C(=O)NN=Cc3ccccc3OC(=O)c3ccc(Br)cc3)c(-c3ccccc3Cl)c2c1.

What is the InChIKey of [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The InChIKey is FZZXZTGONKMKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrClN3O3/c1-18-15-19(2)28-24(16-18)27(23-8-4-5-9-25(23)33)29(35-28)30(37)36-34-17-21-7-3-6-10-26(21)39-31(38)20-11-13-22(32)14-12-20/h3-17,35H,1-2H3,(H,36,37).

What are the key properties of [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

[2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 600.90 g/mol, XLogP of 7.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126401628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).