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

C32H25Cl2N3O5 — CID 126400928

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

[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (PubChem CID 126400928) has the molecular formula C32H25Cl2N3O5 and a molecular weight of 602.47 g/mol. Its IUPAC name is [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• PubChem CID: 126400928
• Molecular Formula: C32H25Cl2N3O5
• Molecular Weight: 602.47 g/mol
• Exact Mass: 601.12
• IUPAC Name: [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2)ccc1OC(=O)c1cccc(OC)c1
• InChI: InChI=1S/C32H25Cl2N3O5/c1-3-41-27-14-19(12-13-26(27)42-32(39)21-10-7-11-23(15-21)40-2)18-35-37-31(38)30-28(20-8-5-4-6-9-20)29-24(34)16-22(33)17-25(29)36-30/h4-18,36H,3H2,1-2H3,(H,37,38)
• InChIKey: ONGXECNCKQEJKF-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	7.53
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-ethoxyphenyl] 3-methoxybenzoate?

The IUPAC name of [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (CID 126400928) is [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2)ccc1OC(=O)c1cccc(OC)c1.

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

The InChIKey is ONGXECNCKQEJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N3O5/c1-3-41-27-14-19(12-13-26(27)42-32(39)21-10-7-11-23(15-21)40-2)18-35-37-31(38)30-28(20-8-5-4-6-9-20)29-24(34)16-22(33)17-25(29)36-30/h4-18,36H,3H2,1-2H3,(H,37,38).

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

[4-[[(4,6-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate has a molecular weight of 602.47 g/mol, XLogP of 7.53, 9 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-ethoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 126400928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).