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

C32H26ClN3O4 — CID 126401222

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

[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (PubChem CID 126401222) has the molecular formula C32H26ClN3O4 and a molecular weight of 552.03 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
• PubChem CID: 126401222
• Molecular Formula: C32H26ClN3O4
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.16
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C32H26ClN3O4/c1-19-15-20(2)29-24(16-19)28(23-11-7-8-12-25(23)33)30(35-29)31(37)36-34-18-21-13-14-26(27(17-21)39-3)40-32(38)22-9-5-4-6-10-22/h4-18,35H,1-3H3,(H,36,37)
• InChIKey: ABFIQWYKCDZAJM-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-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate (CID 126401222) is [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is COc1cc(C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccccc1.

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

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

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

[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate 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-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 126401222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).