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

C32H25Cl2N3O4 — CID 126403512

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

[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 126403512) has the molecular formula C32H25Cl2N3O4 and a molecular weight of 586.48 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 126403512
• Molecular Formula: C32H25Cl2N3O4
• Molecular Weight: 586.48 g/mol
• Exact Mass: 585.12
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H25Cl2N3O4/c1-18-14-19(2)29-24(15-18)28(23-6-4-5-7-25(23)34)30(36-29)31(38)37-35-17-20-8-13-26(27(16-20)40-3)41-32(39)21-9-11-22(33)12-10-21/h4-17,36H,1-3H3,(H,37,38)
• InChIKey: XFKVQVQDKHQGPJ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.48
LogP ≤ 5	7.75
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] 4-chlorobenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 126403512) is [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is XFKVQVQDKHQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N3O4/c1-18-14-19(2)29-24(15-18)28(23-6-4-5-7-25(23)34)30(36-29)31(38)37-35-17-20-8-13-26(27(16-20)40-3)41-32(39)21-9-11-22(33)12-10-21/h4-17,36H,1-3H3,(H,37,38).

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

[4-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 586.48 g/mol, XLogP of 7.75, 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] 4-chlorobenzoate is sourced from PubChem (CID 126403512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).