[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

C35H32ClN3O7 — CID 126401733

About [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126401733) has the molecular formula C35H32ClN3O7 and a molecular weight of 642.11 g/mol. Its IUPAC name is [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126401733
• Molecular Formula: C35H32ClN3O7
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.19
• IUPAC Name: [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: CCOc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C35H32ClN3O7/c1-6-45-27-16-21(14-15-26(27)46-35(41)22-17-28(42-3)33(44-5)29(18-22)43-4)19-37-39-34(40)32-30(23-11-7-8-13-25(23)36)24-12-9-10-20(2)31(24)38-32/h7-19,38H,6H2,1-5H3,(H,39,40)
• InChIKey: HGAUHNOXAJNLDX-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	7.20
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-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126401733) is [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is CCOc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2Cl)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is HGAUHNOXAJNLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O7/c1-6-45-27-16-21(14-15-26(27)46-35(41)22-17-28(42-3)33(44-5)29(18-22)43-4)19-37-39-34(40)32-30(23-11-7-8-13-25(23)36)24-12-9-10-20(2)31(24)38-32/h7-19,38H,6H2,1-5H3,(H,39,40).

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

[4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 642.11 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-(2-chlorophenyl)-7-methyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126401733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).