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

C31H21Br2ClN4O5 — CID 126399389

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126399389) has the molecular formula C31H21Br2ClN4O5 and a molecular weight of 724.79 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126399389
• Molecular Formula: C31H21Br2ClN4O5
• Molecular Weight: 724.79 g/mol
• Exact Mass: 721.96
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: Cc1cc(C)c2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3Cl)c2c1
• InChI: InChI=1S/C31H21Br2ClN4O5/c1-16-11-17(2)27-23(12-16)26(22-5-3-4-6-25(22)34)28(36-27)30(39)37-35-15-19-13-20(32)14-24(33)29(19)43-31(40)18-7-9-21(10-8-18)38(41)42/h3-15,36H,1-2H3,(H,37,39)
• InChIKey: GQMIKZREOLFYPH-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.79
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitrobenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126399389) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is Cc1cc(C)c2[nH]c(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3Cl)c2c1.

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

The InChIKey is GQMIKZREOLFYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Br2ClN4O5/c1-16-11-17(2)27-23(12-16)26(22-5-3-4-6-25(22)34)28(36-27)30(39)37-35-15-19-13-20(32)14-24(33)29(19)43-31(40)18-7-9-21(10-8-18)38(41)42/h3-15,36H,1-2H3,(H,37,39).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 724.79 g/mol, XLogP of 8.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-nitrobenzoate is sourced from PubChem (CID 126399389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).