[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate

C34H29Cl2N3O6 — CID 126402331

About [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate

[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate (PubChem CID 126402331) has the molecular formula C34H29Cl2N3O6 and a molecular weight of 646.53 g/mol. Its IUPAC name is [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate
• PubChem CID: 126402331
• Molecular Formula: C34H29Cl2N3O6
• Molecular Weight: 646.53 g/mol
• Exact Mass: 645.14
• IUPAC Name: [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(Cl)cc(Cl)cc4c3-c3ccccc3)cc2OC)cc1OCC
• InChI: InChI=1S/C34H29Cl2N3O6/c1-4-43-26-14-12-22(16-29(26)44-5-2)34(41)45-27-13-11-20(15-28(27)42-3)19-37-39-33(40)32-30(21-9-7-6-8-10-21)24-17-23(35)18-25(36)31(24)38-32/h6-19,38H,4-5H2,1-3H3,(H,39,40)
• InChIKey: OCHABQHYDHYSNQ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.53
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate?

The IUPAC name of [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate (CID 126402331) is [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate.

What is the SMILES notation for [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate?

The canonical SMILES for [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(Cl)cc(Cl)cc4c3-c3ccccc3)cc2OC)cc1OCC.

What is the InChIKey of [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate?

The InChIKey is OCHABQHYDHYSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2N3O6/c1-4-43-26-14-12-22(16-29(26)44-5-2)34(41)45-27-13-11-20(15-28(27)42-3)19-37-39-33(40)32-30(21-9-7-6-8-10-21)24-17-23(35)18-25(36)31(24)38-32/h6-19,38H,4-5H2,1-3H3,(H,39,40).

What are the key properties of [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate?

[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate has a molecular weight of 646.53 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126402331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).