[4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

C32H25Cl3N4O4 — CID 126402173

About [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 126402173) has the molecular formula C32H25Cl3N4O4 and a molecular weight of 635.94 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
• PubChem CID: 126402173
• Molecular Formula: C32H25Cl3N4O4
• Molecular Weight: 635.94 g/mol
• Exact Mass: 634.09
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3ccc(N(C)C)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H25Cl3N4O4/c1-39(2)20-10-12-26-23(16-20)29(21-6-4-5-7-24(21)34)30(37-26)31(40)38-36-17-18-8-13-27(28(14-18)42-3)43-32(41)22-11-9-19(33)15-25(22)35/h4-17,37H,1-3H3,(H,38,40)
• InChIKey: MDDTUDAJJYOWLS-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 96.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.94
LogP ≤ 5	7.85
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-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 126402173) is [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3ccc(N(C)C)cc3c2-c2ccccc2Cl)ccc1OC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is MDDTUDAJJYOWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl3N4O4/c1-39(2)20-10-12-26-23(16-20)29(21-6-4-5-7-24(21)34)30(37-26)31(40)38-36-17-18-8-13-27(28(14-18)42-3)43-32(41)22-11-9-19(33)15-25(22)35/h4-17,37H,1-3H3,(H,38,40).

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

[4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 635.94 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-5-(dimethylamino)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126402173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).