[4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

C32H26ClN3O4 — CID 126403568

About [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate

[4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (PubChem CID 126403568) has the molecular formula C32H26ClN3O4 and a molecular weight of 552.03 g/mol. Its IUPAC name is [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
• PubChem CID: 126403568
• Molecular Formula: C32H26ClN3O4
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.16
• IUPAC Name: [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C32H26ClN3O4/c1-19-15-20(2)29-24(16-19)28(22-9-5-4-6-10-22)30(35-29)31(37)36-34-18-21-13-14-26(27(17-21)39-3)40-32(38)23-11-7-8-12-25(23)33/h4-18,35H,1-3H3,(H,36,37)
• InChIKey: XLPAUTKPQGUUBN-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	7.10
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 [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

The IUPAC name of [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate (CID 126403568) is [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

The canonical SMILES for [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2)ccc1OC(=O)c1ccccc1Cl.

What is the InChIKey of [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

The InChIKey is XLPAUTKPQGUUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O4/c1-19-15-20(2)29-24(16-19)28(22-9-5-4-6-10-22)30(35-29)31(37)36-34-18-21-13-14-26(27(17-21)39-3)40-32(38)23-11-7-8-12-25(23)33/h4-18,35H,1-3H3,(H,36,37).

What are the key properties of [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate?

[4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate has a molecular weight of 552.03 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5,7-dimethyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 126403568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).