[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate

C35H31Cl2N3O6 — CID 126400776

About [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate (PubChem CID 126400776) has the molecular formula C35H31Cl2N3O6 and a molecular weight of 660.55 g/mol. Its IUPAC name is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
• PubChem CID: 126400776
• Molecular Formula: C35H31Cl2N3O6
• Molecular Weight: 660.55 g/mol
• Exact Mass: 659.16
• IUPAC Name: [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(Cl)cccc4c3-c3ccccc3Cl)cc2OCC)cc1OCC
• InChI: InChI=1S/C35H31Cl2N3O6/c1-4-43-27-17-15-22(19-30(27)45-6-3)35(42)46-28-16-14-21(18-29(28)44-5-2)20-38-40-34(41)33-31(23-10-7-8-12-25(23)36)24-11-9-13-26(37)32(24)39-33/h7-20,39H,4-6H2,1-3H3,(H,40,41)
• InChIKey: HUHCJTJAWZAKDG-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.55
LogP ≤ 5	8.32
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-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate?

The IUPAC name of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate (CID 126400776) is [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate.

What is the SMILES notation for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate?

The canonical SMILES for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3[nH]c4c(Cl)cccc4c3-c3ccccc3Cl)cc2OCC)cc1OCC.

What is the InChIKey of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate?

The InChIKey is HUHCJTJAWZAKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N3O6/c1-4-43-27-17-15-22(19-30(27)45-6-3)35(42)46-28-16-14-21(18-29(28)44-5-2)20-38-40-34(41)33-31(23-10-7-8-12-25(23)36)24-11-9-13-26(37)32(24)39-33/h7-20,39H,4-6H2,1-3H3,(H,40,41).

What are the key properties of [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate?

[4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate has a molecular weight of 660.55 g/mol, XLogP of 8.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[7-chloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126400776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).