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

C33H27Cl2N3O7 — CID 126401598

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

[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126401598) has the molecular formula C33H27Cl2N3O7 and a molecular weight of 648.50 g/mol. Its IUPAC name is [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126401598
• Molecular Formula: C33H27Cl2N3O7
• Molecular Weight: 648.50 g/mol
• Exact Mass: 647.12
• IUPAC Name: [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C33H27Cl2N3O7/c1-41-25-12-18(10-11-24(25)45-33(40)20-13-26(42-2)31(44-4)27(14-20)43-3)17-36-38-32(39)30-28(19-8-6-5-7-9-19)22-15-21(34)16-23(35)29(22)37-30/h5-17,37H,1-4H3,(H,38,39)
• InChIKey: FRHCGVIJSIJRMS-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.50
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126401598) is [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(Cl)cc(Cl)cc3c2-c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is FRHCGVIJSIJRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2N3O7/c1-41-25-12-18(10-11-24(25)45-33(40)20-13-26(42-2)31(44-4)27(14-20)43-3)17-36-38-32(39)30-28(19-8-6-5-7-9-19)22-15-21(34)16-23(35)29(22)37-30/h5-17,37H,1-4H3,(H,38,39).

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

[4-[[(5,7-dichloro-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 648.50 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126401598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).