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

C29H18Br2ClN3O3 — CID 126400988

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

[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126400988) has the molecular formula C29H18Br2ClN3O3 and a molecular weight of 651.74 g/mol. Its IUPAC name is [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126400988
• Molecular Formula: C29H18Br2ClN3O3
• Molecular Weight: 651.74 g/mol
• Exact Mass: 648.94
• IUPAC Name: [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H18Br2ClN3O3/c30-20-14-19(27(23(31)15-20)38-29(37)18-10-12-21(32)13-11-18)16-33-35-28(36)26-25(17-6-2-1-3-7-17)22-8-4-5-9-24(22)34-26/h1-16,34H,(H,35,36)
• InChIKey: YKBVHEFPBNIDQL-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 83.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	8.00
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-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126400988) is [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1c(Br)cc(Br)cc1C=NNC(=O)c1[nH]c2ccccc2c1-c1ccccc1)c1ccc(Cl)cc1.

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

The InChIKey is YKBVHEFPBNIDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Br2ClN3O3/c30-20-14-19(27(23(31)15-20)38-29(37)18-10-12-21(32)13-11-18)16-33-35-28(36)26-25(17-6-2-1-3-7-17)22-8-4-5-9-24(22)34-26/h1-16,34H,(H,35,36).

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

[2,4-dibromo-6-[[(3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 651.74 g/mol, XLogP of 8.00, 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-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126400988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).