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

C31H23Cl2N3O5 — CID 126401791

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

[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (PubChem CID 126401791) has the molecular formula C31H23Cl2N3O5 and a molecular weight of 588.45 g/mol. Its IUPAC name is [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
• PubChem CID: 126401791
• Molecular Formula: C31H23Cl2N3O5
• Molecular Weight: 588.45 g/mol
• Exact Mass: 587.10
• IUPAC Name: [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4cc(Cl)cc(Cl)c4c3-c3ccccc3)cc2OC)c1
• InChI: InChI=1S/C31H23Cl2N3O5/c1-39-22-10-6-9-20(14-22)31(38)41-25-12-11-18(13-26(25)40-2)17-34-36-30(37)29-27(19-7-4-3-5-8-19)28-23(33)15-21(32)16-24(28)35-29/h3-17,35H,1-2H3,(H,36,37)
• InChIKey: HWNHVFVKYZNUQP-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.45
LogP ≤ 5	7.14
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-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?

The IUPAC name of [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (CID 126401791) is [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4cc(Cl)cc(Cl)c4c3-c3ccccc3)cc2OC)c1.

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

The InChIKey is HWNHVFVKYZNUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O5/c1-39-22-10-6-9-20(14-22)31(38)41-25-12-11-18(13-26(25)40-2)17-34-36-30(37)29-27(19-7-4-3-5-8-19)28-23(33)15-21(32)16-24(28)35-29/h3-17,35H,1-2H3,(H,36,37).

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

[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate has a molecular weight of 588.45 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 126401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).