[4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C33H20BrClN4O5 — CID 126399160

About [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126399160) has the molecular formula C33H20BrClN4O5 and a molecular weight of 667.90 g/mol. Its IUPAC name is [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126399160
• Molecular Formula: C33H20BrClN4O5
• Molecular Weight: 667.90 g/mol
• Exact Mass: 666.03
• IUPAC Name: [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(ccc3ccccc32)c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H20BrClN4O5/c34-22-12-16-28(44-33(41)20-9-13-23(14-10-20)39(42)43)21(17-22)18-36-38-32(40)31-29(25-7-3-4-8-27(25)35)26-15-11-19-5-1-2-6-24(19)30(26)37-31/h1-18,37H,(H,38,40)
• InChIKey: CVUIJBFKZBBCTE-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.90
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?

The IUPAC name of [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126399160) is [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(Oc1ccc(Br)cc1C=NNC(=O)c1[nH]c2c(ccc3ccccc32)c1-c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CVUIJBFKZBBCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrClN4O5/c34-22-12-16-28(44-33(41)20-9-13-23(14-10-20)39(42)43)21(17-22)18-36-38-32(40)31-29(25-7-3-4-8-27(25)35)26-15-11-19-5-1-2-6-24(19)30(26)37-31/h1-18,37H,(H,38,40).

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

[4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 667.90 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-(2-chlorophenyl)-1H-benzo[g]indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126399160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).