2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C36H38N4O3 — CID 42777123

About 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 42777123) has the molecular formula C36H38N4O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 42777123
• Molecular Formula: C36H38N4O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.29
• IUPAC Name: 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)COc2ccccc2)cc1
• InChI: InChI=1S/C36H38N4O3/c1-38(2)31-19-17-29(18-20-31)24-39(22-21-30-23-37-34-16-10-9-15-33(30)34)35(41)26-40(25-28-11-5-3-6-12-28)36(42)27-43-32-13-7-4-8-14-32/h3-20,23,37H,21-22,24-27H2,1-2H3
• InChIKey: GLZVLJDCIAWRFP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 42777123) is 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(Cc2ccccc2)C(=O)COc2ccccc2)cc1.

What is the InChIKey of 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is GLZVLJDCIAWRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O3/c1-38(2)31-19-17-29(18-20-31)24-39(22-21-30-23-37-34-16-10-9-15-33(30)34)35(41)26-40(25-28-11-5-3-6-12-28)36(42)27-43-32-13-7-4-8-14-32/h3-20,23,37H,21-22,24-27H2,1-2H3.

What are the key properties of 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 574.73 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-(2-phenoxyacetyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 42777123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).