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

C29H16Br3ClN4O5 — CID 126399364

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

[2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126399364) has the molecular formula C29H16Br3ClN4O5 and a molecular weight of 775.63 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126399364
• Molecular Formula: C29H16Br3ClN4O5
• Molecular Weight: 775.63 g/mol
• Exact Mass: 771.84
• IUPAC Name: [2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H16Br3ClN4O5/c30-17-7-10-24-21(12-17)25(20-3-1-2-4-23(20)33)26(35-24)28(38)36-34-14-16-11-18(31)13-22(32)27(16)42-29(39)15-5-8-19(9-6-15)37(40)41/h1-14,35H,(H,36,38)
• InChIKey: GJYLBMMFMMRJIL-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.63
LogP ≤ 5	8.67
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-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126399364) is [2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccc(Br)cc2c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is GJYLBMMFMMRJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br3ClN4O5/c30-17-7-10-24-21(12-17)25(20-3-1-2-4-23(20)33)26(35-24)28(38)36-34-14-16-11-18(31)13-22(32)27(16)42-29(39)15-5-8-19(9-6-15)37(40)41/h1-14,35H,(H,36,38).

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

[2,4-dibromo-6-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 775.63 g/mol, XLogP of 8.67, 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-[[[5-bromo-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126399364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).