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

C35H32ClN3O5 — CID 126402548

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

[2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (PubChem CID 126402548) has the molecular formula C35H32ClN3O5 and a molecular weight of 610.11 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• PubChem CID: 126402548
• Molecular Formula: C35H32ClN3O5
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.20
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1OCC
• InChI: InChI=1S/C35H32ClN3O5/c1-5-42-29-16-15-23(19-30(29)43-6-2)35(41)44-28-14-10-7-11-24(28)20-37-39-34(40)33-31(25-12-8-9-13-27(25)36)26-18-21(3)17-22(4)32(26)38-33/h7-20,38H,5-6H2,1-4H3,(H,39,40)
• InChIKey: QATIFYYOMLRPRJ-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate (CID 126402548) is [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate.

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

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is CCOc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2[nH]c3c(C)cc(C)cc3c2-c2ccccc2Cl)cc1OCC.

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

The InChIKey is QATIFYYOMLRPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O5/c1-5-42-29-16-15-23(19-30(29)43-6-2)35(41)44-28-14-10-7-11-24(28)20-37-39-34(40)33-31(25-12-8-9-13-27(25)36)26-18-21(3)17-22(4)32(26)38-33/h7-20,38H,5-6H2,1-4H3,(H,39,40).

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

[2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate has a molecular weight of 610.11 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-(2-chlorophenyl)-5,7-dimethyl-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 3,4-diethoxybenzoate is sourced from PubChem (CID 126402548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).