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

C37H40N4O3 — CID 42777852

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

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide (PubChem CID 42777852) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide
• PubChem CID: 42777852
• Molecular Formula: C37H40N4O3
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.31
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide
• SMILES: CN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCc2ccccc2)C(=O)COc2ccccc2)cc1
• InChI: InChI=1S/C37H40N4O3/c1-39(2)32-19-17-30(18-20-32)26-40(24-22-31-25-38-35-16-10-9-15-34(31)35)36(42)27-41(23-21-29-11-5-3-6-12-29)37(43)28-44-33-13-7-4-8-14-33/h3-20,25,38H,21-24,26-28H2,1-2H3
• InChIKey: QSUBGAMBGBELJB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.96
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 N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide (CID 42777852) is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide.

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

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide is CN(C)c1ccc(CN(CCc2c[nH]c3ccccc23)C(=O)CN(CCc2ccccc2)C(=O)COc2ccccc2)cc1.

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

The InChIKey is QSUBGAMBGBELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-39(2)32-19-17-30(18-20-32)26-40(24-22-31-25-38-35-16-10-9-15-34(31)35)36(42)27-41(23-21-29-11-5-3-6-12-29)37(43)28-44-33-13-7-4-8-14-33/h3-20,25,38H,21-24,26-28H2,1-2H3.

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

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide has a molecular weight of 588.75 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-phenoxyacetyl)-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 42777852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).