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

C29H16Br2Cl2IN3O3 — CID 126400296

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 126400296) has the molecular formula C29H16Br2Cl2IN3O3 and a molecular weight of 812.08 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 126400296
• Molecular Formula: C29H16Br2Cl2IN3O3
• Molecular Weight: 812.08 g/mol
• Exact Mass: 808.80
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccccc1Cl
• InChI: InChI=1S/C29H16Br2Cl2IN3O3/c30-16-12-15(27(20(31)13-16)40-29(39)18-7-2-4-10-22(18)33)14-35-37-28(38)26-24(17-6-1-3-9-21(17)32)19-8-5-11-23(34)25(19)36-26/h1-14,36H,(H,37,38)
• InChIKey: RICZWWBFBJNRNY-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.08
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 126400296) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2c(I)cccc2c1-c1ccccc1Cl)c1ccccc1Cl.

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

The InChIKey is RICZWWBFBJNRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2Cl2IN3O3/c30-16-12-15(27(20(31)13-16)40-29(39)18-7-2-4-10-22(18)33)14-35-37-28(38)26-24(17-6-1-3-9-21(17)32)19-8-5-11-23(34)25(19)36-26/h1-14,36H,(H,37,38).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 812.08 g/mol, XLogP of 9.25, 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)-7-iodo-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 126400296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).