2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide

C25H21Cl2N3O2 — CID 126001556

About 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide

2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide (PubChem CID 126001556) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
• PubChem CID: 126001556
• Molecular Formula: C25H21Cl2N3O2
• Molecular Weight: 466.37 g/mol
• Exact Mass: 465.10
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
• SMILES: Cc1cccc(Cn2cc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)c3ccccc32)c1
• InChI: InChI=1S/C25H21Cl2N3O2/c1-17-5-4-6-18(11-17)14-30-15-19(21-7-2-3-8-23(21)30)13-28-29-25(31)16-32-24-10-9-20(26)12-22(24)27/h2-13,15H,14,16H2,1H3,(H,29,31)/b28-13+
• InChIKey: IAGIZEKREDUHJF-XODNFHPESA-N
• XLogP: 5.83
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.37
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide (CID 126001556) is 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide is Cc1cccc(Cn2cc(/C=N/NC(=O)COc3ccc(Cl)cc3Cl)c3ccccc32)c1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?

The InChIKey is IAGIZEKREDUHJF-XODNFHPESA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-17-5-4-6-18(11-17)14-30-15-19(21-7-2-3-8-23(21)30)13-28-29-25(31)16-32-24-10-9-20(26)12-22(24)27/h2-13,15H,14,16H2,1H3,(H,29,31)/b28-13+.

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide?

2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide has a molecular weight of 466.37 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[(E)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126001556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).