[2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C30H20Cl3N3O4 — CID 126401106

About [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126401106) has the molecular formula C30H20Cl3N3O4 and a molecular weight of 592.87 g/mol. Its IUPAC name is [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126401106
• Molecular Formula: C30H20Cl3N3O4
• Molecular Weight: 592.87 g/mol
• Exact Mass: 591.05
• IUPAC Name: [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C30H20Cl3N3O4/c1-39-20-12-10-17(11-13-20)30(38)40-25-9-5-2-6-18(25)16-34-36-29(37)28-26(21-7-3-4-8-22(21)32)27-23(33)14-19(31)15-24(27)35-28/h2-16,35H,1H3,(H,36,37)
• InChIKey: ZCEBHAPCPWGWJE-UHFFFAOYSA-N
• XLogP: 7.79
• 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	592.87
LogP ≤ 5	7.79
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 [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126401106) is [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2Cl)cc1.

What is the InChIKey of [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The InChIKey is ZCEBHAPCPWGWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl3N3O4/c1-39-20-12-10-17(11-13-20)30(38)40-25-9-5-2-6-18(25)16-34-36-29(37)28-26(21-7-3-4-8-22(21)32)27-23(33)14-19(31)15-24(27)35-28/h2-16,35H,1H3,(H,36,37).

What are the key properties of [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

[2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 592.87 g/mol, XLogP of 7.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126401106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).