[4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C30H21BrClN3O3 — CID 126399944

About [4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 126399944) has the molecular formula C30H21BrClN3O3 and a molecular weight of 586.87 g/mol. Its IUPAC name is [4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• PubChem CID: 126399944
• Molecular Formula: C30H21BrClN3O3
• Molecular Weight: 586.87 g/mol
• Exact Mass: 585.05
• IUPAC Name: [4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)c1
• InChI: InChI=1S/C30H21BrClN3O3/c1-18-6-5-9-20(14-18)30(37)38-26-13-10-22(31)15-21(26)17-33-35-29(36)28-27(19-7-3-2-4-8-19)24-16-23(32)11-12-25(24)34-28/h2-17,34H,1H3,(H,35,36)
• InChIKey: NDXQOLZWNFSHQA-UHFFFAOYSA-N
• XLogP: 7.54
• 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	586.87
LogP ≤ 5	7.54
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-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The IUPAC name of [4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 126399944) is [4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

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

The canonical SMILES for [4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)c1.

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

The InChIKey is NDXQOLZWNFSHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrClN3O3/c1-18-6-5-9-20(14-18)30(37)38-26-13-10-22(31)15-21(26)17-33-35-29(36)28-27(19-7-3-2-4-8-19)24-16-23(32)11-12-25(24)34-28/h2-17,34H,1H3,(H,35,36).

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

[4-bromo-2-[[(5-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 586.87 g/mol, XLogP of 7.54, 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-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126399944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).