[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

C31H23Cl2N3O4 — CID 126401906

About [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 126401906) has the molecular formula C31H23Cl2N3O4 and a molecular weight of 572.45 g/mol. Its IUPAC name is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 126401906
• Molecular Formula: C31H23Cl2N3O4
• Molecular Weight: 572.45 g/mol
• Exact Mass: 571.11
• IUPAC Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H23Cl2N3O4/c1-18-10-13-20(14-11-18)31(38)40-25-15-12-19(16-26(25)39-2)17-34-36-30(37)29-27(21-6-3-4-8-23(21)32)22-7-5-9-24(33)28(22)35-29/h3-17,35H,1-2H3,(H,36,37)
• InChIKey: JAVXHIQVTBPFBK-UHFFFAOYSA-N
• XLogP: 7.44
• 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	572.45
LogP ≤ 5	7.44
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-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?

The IUPAC name of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 126401906) is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(Cl)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1.

What is the InChIKey of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?

The InChIKey is JAVXHIQVTBPFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O4/c1-18-10-13-20(14-11-18)31(38)40-25-15-12-19(16-26(25)39-2)17-34-36-30(37)29-27(21-6-3-4-8-23(21)32)22-7-5-9-24(33)28(22)35-29/h3-17,35H,1-2H3,(H,36,37).

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

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 572.45 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 126401906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).