2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C34H41N3O4 — CID 4089914

About 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4089914) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 4089914
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C34H41N3O4/c1-3-5-20-36(34(39)26-40-25-28-11-7-6-8-12-28)24-33(38)37(23-27-15-17-30(18-16-27)41-4-2)21-19-29-22-35-32-14-10-9-13-31(29)32/h6-18,22,35H,3-5,19-21,23-26H2,1-2H3
• InChIKey: MVWCUXYHJJLNMX-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4089914) is 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(OCC)cc1)C(=O)COCc1ccccc1.

What is the InChIKey of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is MVWCUXYHJJLNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-3-5-20-36(34(39)26-40-25-28-11-7-6-8-12-28)24-33(38)37(23-27-15-17-30(18-16-27)41-4-2)21-19-29-22-35-32-14-10-9-13-31(29)32/h6-18,22,35H,3-5,19-21,23-26H2,1-2H3.

What are the key properties of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 555.72 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-ethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4089914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).