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

C29H15Br3Cl3N3O3 — CID 126400886

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

[2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126400886) has the molecular formula C29H15Br3Cl3N3O3 and a molecular weight of 799.53 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 126400886
• Molecular Formula: C29H15Br3Cl3N3O3
• Molecular Weight: 799.53 g/mol
• Exact Mass: 794.77
• IUPAC Name: [2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C29H15Br3Cl3N3O3/c30-15-9-14(27(20(32)11-15)41-29(40)18-6-2-4-8-22(18)34)13-36-38-28(39)26-24(17-5-1-3-7-21(17)33)19-10-16(31)12-23(35)25(19)37-26/h1-13,37H,(H,38,39)
• InChIKey: XVKQJWIQXJRAOS-UHFFFAOYSA-N
• XLogP: 10.07
• 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	799.53
LogP ≤ 5	10.07
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-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 126400886) is [2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(Cl)cc(Br)cc2c1-c1ccccc1Cl)c1ccccc1Cl.

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

The InChIKey is XVKQJWIQXJRAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15Br3Cl3N3O3/c30-15-9-14(27(20(32)11-15)41-29(40)18-6-2-4-8-22(18)34)13-36-38-28(39)26-24(17-5-1-3-7-21(17)33)19-10-16(31)12-23(35)25(19)37-26/h1-13,37H,(H,38,39).

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

[2,4-dibromo-6-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 799.53 g/mol, XLogP of 10.07, 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-[[[5-bromo-7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126400886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).