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

C34H24N4O6 — CID 126401400

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

[2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 126401400) has the molecular formula C34H24N4O6 and a molecular weight of 584.59 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• PubChem CID: 126401400
• Molecular Formula: C34H24N4O6
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.17
• IUPAC Name: [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H24N4O6/c1-43-29-19-21(11-18-28(29)44-34(40)24-12-15-25(16-13-24)38(41)42)20-35-37-33(39)32-30(23-8-3-2-4-9-23)27-17-14-22-7-5-6-10-26(22)31(27)36-32/h2-20,36H,1H3,(H,37,39)
• InChIKey: CAXAPSWPUHYWQW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 135.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 126401400) is [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

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

The canonical SMILES for [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is CAXAPSWPUHYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N4O6/c1-43-29-19-21(11-18-28(29)44-34(40)24-12-15-25(16-13-24)38(41)42)20-35-37-33(39)32-30(23-8-3-2-4-9-23)27-17-14-22-7-5-6-10-26(22)31(27)36-32/h2-20,36H,1H3,(H,37,39).

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

[2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 584.59 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 126401400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).