[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C32H24Br2ClN3O3 — CID 126399248

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126399248) has the molecular formula C32H24Br2ClN3O3 and a molecular weight of 693.82 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 126399248
• Molecular Formula: C32H24Br2ClN3O3
• Molecular Weight: 693.82 g/mol
• Exact Mass: 690.99
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C32H24Br2ClN3O3/c1-17-8-10-20(11-9-17)32(40)41-30-21(14-22(33)15-25(30)34)16-36-38-31(39)29-27(23-6-4-5-7-26(23)35)24-13-18(2)12-19(3)28(24)37-29/h4-16,37H,1-3H3,(H,38,39)
• InChIKey: DWDWHQNTEDOQRY-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	8.92
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 [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126399248) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1.

What is the InChIKey of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The InChIKey is DWDWHQNTEDOQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Br2ClN3O3/c1-17-8-10-20(11-9-17)32(40)41-30-21(14-22(33)15-25(30)34)16-36-38-31(39)29-27(23-6-4-5-7-26(23)35)24-13-18(2)12-19(3)28(24)37-29/h4-16,37H,1-3H3,(H,38,39).

What are the key properties of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 693.82 g/mol, XLogP of 8.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126399248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).