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

C29H16Br2Cl3N3O3 — CID 126400853

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

[4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126400853) has the molecular formula C29H16Br2Cl3N3O3 and a molecular weight of 720.63 g/mol. Its IUPAC name is [4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126400853
• Molecular Formula: C29H16Br2Cl3N3O3
• Molecular Weight: 720.63 g/mol
• Exact Mass: 716.86
• IUPAC Name: [4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccccc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H16Br2Cl3N3O3/c30-16-6-10-25(40-29(39)20-8-7-18(32)13-23(20)34)15(11-16)14-35-37-28(38)27-26(19-3-1-2-4-22(19)33)21-12-17(31)5-9-24(21)36-27/h1-14,36H,(H,37,38)
• InChIKey: XPOUYIUTFWJKJZ-UHFFFAOYSA-N
• XLogP: 9.30
• 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	720.63
LogP ≤ 5	9.30
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-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126400853) is [4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccccc1Cl)c1ccc(Cl)cc1Cl.

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

The InChIKey is XPOUYIUTFWJKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2Cl3N3O3/c30-16-6-10-25(40-29(39)20-8-7-18(32)13-23(20)34)15(11-16)14-35-37-28(38)27-26(19-3-1-2-4-22(19)33)21-12-17(31)5-9-24(21)36-27/h1-14,36H,(H,37,38).

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

[4-bromo-2-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 720.63 g/mol, XLogP of 9.30, 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-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126400853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).