[4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C32H24Br2ClN3O6 — CID 126399014

About [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126399014) has the molecular formula C32H24Br2ClN3O6 and a molecular weight of 741.82 g/mol. Its IUPAC name is [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126399014
• Molecular Formula: C32H24Br2ClN3O6
• Molecular Weight: 741.82 g/mol
• Exact Mass: 738.97
• IUPAC Name: [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C32H24Br2ClN3O6/c1-41-25-12-18(13-26(42-2)30(25)43-3)32(40)44-24-10-9-20(33)11-19(24)16-36-38-31(39)29-27(17-7-5-4-6-8-17)22-14-21(34)15-23(35)28(22)37-29/h4-16,37H,1-3H3,(H,38,39)
• InChIKey: AVEVGLDEYYVJPZ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.82
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126399014) is [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2[nH]c3c(Cl)cc(Br)cc3c2-c2ccccc2)cc(OC)c1OC.

What is the InChIKey of [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is AVEVGLDEYYVJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Br2ClN3O6/c1-41-25-12-18(13-26(42-2)30(25)43-3)32(40)44-24-10-9-20(33)11-19(24)16-36-38-31(39)29-27(17-7-5-4-6-8-17)22-14-21(34)15-23(35)28(22)37-29/h4-16,37H,1-3H3,(H,38,39).

What are the key properties of [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

[4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 741.82 g/mol, XLogP of 8.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(5-bromo-7-chloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126399014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).