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

C33H40N4O3 — CID 3546826

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

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide (PubChem CID 3546826) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide
• PubChem CID: 3546826
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide
• SMILES: CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)COc1ccccc1
• InChI: InChI=1S/C33H40N4O3/c1-25(2)21-37(33(39)24-40-29-10-6-5-7-11-29)23-32(38)36(22-26-14-16-28(17-15-26)35(3)4)19-18-27-20-34-31-13-9-8-12-30(27)31/h5-17,20,25,34H,18-19,21-24H2,1-4H3
• InChIKey: RGRKAWOBTVWRQI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 68.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.37
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-methylpropyl-(2-phenoxyacetyl)amino]acetamide?

The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide (CID 3546826) is N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide.

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

The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)COc1ccccc1.

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

The InChIKey is RGRKAWOBTVWRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-25(2)21-37(33(39)24-40-29-10-6-5-7-11-29)23-32(38)36(22-26-14-16-28(17-15-26)35(3)4)19-18-27-20-34-31-13-9-8-12-30(27)31/h5-17,20,25,34H,18-19,21-24H2,1-4H3.

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

N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-(2-phenoxyacetyl)amino]acetamide has a molecular weight of 540.71 g/mol, XLogP of 5.37, 13 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-methylpropyl-(2-phenoxyacetyl)amino]acetamide is sourced from PubChem (CID 3546826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).