[4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C29H15Br2Cl4N3O3 — CID 126400615

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

[4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126400615) has the molecular formula C29H15Br2Cl4N3O3 and a molecular weight of 755.08 g/mol. Its IUPAC name is [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126400615
• Molecular Formula: C29H15Br2Cl4N3O3
• Molecular Weight: 755.08 g/mol
• Exact Mass: 750.82
• IUPAC Name: [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H15Br2Cl4N3O3/c30-15-5-8-24(41-29(40)19-7-6-17(32)12-22(19)34)14(9-15)13-36-38-28(39)27-25(18-3-1-2-4-21(18)33)20-10-16(31)11-23(35)26(20)37-27/h1-13,37H,(H,38,39)
• InChIKey: VZKIBEMCBIZLQE-UHFFFAOYSA-N
• XLogP: 9.96
• 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	755.08
LogP ≤ 5	9.96
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 [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126400615) is [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1Cl)c1ccc(Cl)cc1Cl.

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

The InChIKey is VZKIBEMCBIZLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15Br2Cl4N3O3/c30-15-5-8-24(41-29(40)19-7-6-17(32)12-22(19)34)14(9-15)13-36-38-28(39)27-25(18-3-1-2-4-21(18)33)20-10-16(31)11-23(35)26(20)37-27/h1-13,37H,(H,38,39).

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

[4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 755.08 g/mol, XLogP of 9.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126400615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).