[2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate

C32H25Cl2N3O6 — CID 126403867

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

[2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126403867) has the molecular formula C32H25Cl2N3O6 and a molecular weight of 618.47 g/mol. Its IUPAC name is [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126403867
• Molecular Formula: C32H25Cl2N3O6
• Molecular Weight: 618.47 g/mol
• Exact Mass: 617.11
• IUPAC Name: [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• SMILES: COc1ccc(Cl)cc1C(=O)Oc1ccccc1C=NNC(=O)c1[nH]c2c(OC)ccc(OC)c2c1-c1ccccc1Cl
• InChI: InChI=1S/C32H25Cl2N3O6/c1-40-24-13-12-19(33)16-21(24)32(39)43-23-11-7-4-8-18(23)17-35-37-31(38)30-27(20-9-5-6-10-22(20)34)28-25(41-2)14-15-26(42-3)29(28)36-30/h4-17,36H,1-3H3,(H,37,38)
• InChIKey: ZMKHSQQEYFHWCT-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 111.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	7.15
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 [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate?

The IUPAC name of [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126403867) is [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

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

The canonical SMILES for [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1ccccc1C=NNC(=O)c1[nH]c2c(OC)ccc(OC)c2c1-c1ccccc1Cl.

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

The InChIKey is ZMKHSQQEYFHWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2N3O6/c1-40-24-13-12-19(33)16-21(24)32(39)43-23-11-7-4-8-18(23)17-35-37-31(38)30-27(20-9-5-6-10-22(20)34)28-25(41-2)14-15-26(42-3)29(28)36-30/h4-17,36H,1-3H3,(H,37,38).

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

[2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 618.47 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-(2-chlorophenyl)-4,7-dimethoxy-1H-indole-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126403867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).