[2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C35H26BrN3O4 — CID 126401835

About [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126401835) has the molecular formula C35H26BrN3O4 and a molecular weight of 632.51 g/mol. Its IUPAC name is [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 126401835
• Molecular Formula: C35H26BrN3O4
• Molecular Weight: 632.51 g/mol
• Exact Mass: 631.11
• IUPAC Name: [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2)ccc1OC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C35H26BrN3O4/c1-2-42-30-20-22(12-19-29(30)43-35(41)25-13-16-26(36)17-14-25)21-37-39-34(40)33-31(24-9-4-3-5-10-24)28-18-15-23-8-6-7-11-27(23)32(28)38-33/h3-21,38H,2H2,1H3,(H,39,40)
• InChIKey: IJLOHHZDPYLQMK-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.51
LogP ≤ 5	8.13
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-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126401835) is [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2)ccc1OC(=O)c1ccc(Br)cc1.

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

The InChIKey is IJLOHHZDPYLQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26BrN3O4/c1-2-42-30-20-22(12-19-29(30)43-35(41)25-13-16-26(36)17-14-25)21-37-39-34(40)33-31(24-9-4-3-5-10-24)28-18-15-23-8-6-7-11-27(23)32(28)38-33/h3-21,38H,2H2,1H3,(H,39,40).

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

[2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 632.51 g/mol, XLogP of 8.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126401835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).