[4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate

C31H22Cl3N3O5 — CID 126403872

About [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate

[4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126403872) has the molecular formula C31H22Cl3N3O5 and a molecular weight of 622.89 g/mol. Its IUPAC name is [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126403872
• Molecular Formula: C31H22Cl3N3O5
• Molecular Weight: 622.89 g/mol
• Exact Mass: 621.06
• IUPAC Name: [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C31H22Cl3N3O5/c1-40-25-12-9-19(33)15-22(25)31(39)42-26-11-7-17(13-27(26)41-2)16-35-37-30(38)29-28(20-5-3-4-6-23(20)34)21-14-18(32)8-10-24(21)36-29/h3-16,36H,1-2H3,(H,37,38)
• InChIKey: ZNNULEJWQBJJKJ-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.89
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate (CID 126403872) is [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate.

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

The canonical SMILES for [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(Cl)ccc1OC.

What is the InChIKey of [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate?

The InChIKey is ZNNULEJWQBJJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl3N3O5/c1-40-25-12-9-19(33)15-22(25)31(39)42-26-11-7-17(13-27(26)41-2)16-35-37-30(38)29-28(20-5-3-4-6-23(20)34)21-14-18(32)8-10-24(21)36-29/h3-16,36H,1-2H3,(H,37,38).

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

[4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 622.89 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126403872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).