[2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C34H22Br2ClN3O4 — CID 126398975

About [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126398975) has the molecular formula C34H22Br2ClN3O4 and a molecular weight of 731.83 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126398975
• Molecular Formula: C34H22Br2ClN3O4
• Molecular Weight: 731.83 g/mol
• Exact Mass: 728.97
• IUPAC Name: [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C34H22Br2ClN3O4/c1-43-23-13-10-20(11-14-23)34(42)44-32-21(16-22(35)17-27(32)36)18-38-40-33(41)31-29(25-8-4-5-9-28(25)37)26-15-12-19-6-2-3-7-24(19)30(26)39-31/h2-18,39H,1H3,(H,40,41)
• InChIKey: AHWRWQAGIQWLNZ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.83
LogP ≤ 5	9.16
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 [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126398975) is [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2Cl)cc1.

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

The InChIKey is AHWRWQAGIQWLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Br2ClN3O4/c1-43-23-13-10-20(11-14-23)34(42)44-32-21(16-22(35)17-27(32)36)18-38-40-33(41)31-29(25-8-4-5-9-28(25)37)26-15-12-19-6-2-3-7-24(19)30(26)39-31/h2-18,39H,1H3,(H,40,41).

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

[2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 731.83 g/mol, XLogP of 9.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126398975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).