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

C34H23BrClN3O4 — CID 126401207

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

[4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126401207) has the molecular formula C34H23BrClN3O4 and a molecular weight of 652.93 g/mol. Its IUPAC name is [4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126401207
• Molecular Formula: C34H23BrClN3O4
• Molecular Weight: 652.93 g/mol
• Exact Mass: 651.06
• IUPAC Name: [4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• SMILES: COc1ccc(Cl)cc1C(=O)Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(ccc3ccccc32)c1-c1ccccc1
• InChI: InChI=1S/C34H23BrClN3O4/c1-42-29-16-13-24(36)18-27(29)34(41)43-28-15-12-23(35)17-22(28)19-37-39-33(40)32-30(21-8-3-2-4-9-21)26-14-11-20-7-5-6-10-25(20)31(26)38-32/h2-19,38H,1H3,(H,39,40)
• InChIKey: ZWJDVYKHQBZMNL-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.93
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126401207) is [4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(ccc3ccccc32)c1-c1ccccc1.

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

The InChIKey is ZWJDVYKHQBZMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrClN3O4/c1-42-29-16-13-24(36)18-27(29)34(41)43-28-15-12-23(35)17-22(28)19-37-39-33(40)32-30(21-8-3-2-4-9-21)26-14-11-20-7-5-6-10-25(20)31(26)38-32/h2-19,38H,1H3,(H,39,40).

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

[4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 652.93 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126401207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).