[4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

C34H28Cl3N3O7 — CID 126401302

About [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126401302) has the molecular formula C34H28Cl3N3O7 and a molecular weight of 696.97 g/mol. Its IUPAC name is [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126401302
• Molecular Formula: C34H28Cl3N3O7
• Molecular Weight: 696.97 g/mol
• Exact Mass: 695.10
• IUPAC Name: [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C34H28Cl3N3O7/c1-5-46-26-12-18(10-11-25(26)47-34(42)19-13-27(43-2)32(45-4)28(14-19)44-3)17-38-40-33(41)31-29(21-8-6-7-9-22(21)36)30-23(37)15-20(35)16-24(30)39-31/h6-17,39H,5H2,1-4H3,(H,40,41)
• InChIKey: AVWFJYGFPNLAFP-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.97
LogP ≤ 5	8.20
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-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126401302) is [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3cc(Cl)cc(Cl)c3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is AVWFJYGFPNLAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl3N3O7/c1-5-46-26-12-18(10-11-25(26)47-34(42)19-13-27(43-2)32(45-4)28(14-19)44-3)17-38-40-33(41)31-29(21-8-6-7-9-22(21)36)30-23(37)15-20(35)16-24(30)39-31/h6-17,39H,5H2,1-4H3,(H,40,41).

What are the key properties of [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

[4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 696.97 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126401302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).