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

C34H24ClN3O4 — CID 126402300

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

[2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126402300) has the molecular formula C34H24ClN3O4 and a molecular weight of 574.04 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126402300
• Molecular Formula: C34H24ClN3O4
• Molecular Weight: 574.04 g/mol
• Exact Mass: 573.15
• IUPAC Name: [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(ccc4ccccc43)c2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C34H24ClN3O4/c1-41-29-19-21(11-18-28(29)42-34(40)24-12-15-25(35)16-13-24)20-36-38-33(39)32-30(23-8-3-2-4-9-23)27-17-14-22-7-5-6-10-26(22)31(27)37-32/h2-20,37H,1H3,(H,38,39)
• InChIKey: NSHQEHFYBJTWDR-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.04
LogP ≤ 5	7.63
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-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126402300) is [2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

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

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

The InChIKey is NSHQEHFYBJTWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClN3O4/c1-41-29-19-21(11-18-28(29)42-34(40)24-12-15-25(35)16-13-24)20-36-38-33(39)32-30(23-8-3-2-4-9-23)27-17-14-22-7-5-6-10-26(22)31(27)37-32/h2-20,37H,1H3,(H,38,39).

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

[2-methoxy-4-[[(3-phenyl-1H-benzo[g]indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 574.04 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-chlorobenzoate is sourced from PubChem (CID 126402300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).