[2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C31H23Cl2N3O4 — CID 126402753

About [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126402753) has the molecular formula C31H23Cl2N3O4 and a molecular weight of 572.45 g/mol. Its IUPAC name is [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126402753
• Molecular Formula: C31H23Cl2N3O4
• Molecular Weight: 572.45 g/mol
• Exact Mass: 571.11
• IUPAC Name: [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C31H23Cl2N3O4/c1-18-7-6-10-23-27(20-8-4-3-5-9-20)29(35-28(18)23)30(37)36-34-17-19-11-14-25(26(15-19)39-2)40-31(38)22-13-12-21(32)16-24(22)33/h3-17,35H,1-2H3,(H,36,37)
• InChIKey: RSLDGJHUJGNFCS-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 92.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.45
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126402753) is [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1cc(C=NNC(=O)c2[nH]c3c(C)cccc3c2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is RSLDGJHUJGNFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O4/c1-18-7-6-10-23-27(20-8-4-3-5-9-20)29(35-28(18)23)30(37)36-34-17-19-11-14-25(26(15-19)39-2)40-31(38)22-13-12-21(32)16-24(22)33/h3-17,35H,1-2H3,(H,36,37).

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

[2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 572.45 g/mol, XLogP of 7.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[(7-methyl-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126402753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).