N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C31H34ClN3O4 — CID 3484242

About N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 3484242) has the molecular formula C31H34ClN3O4 and a molecular weight of 548.08 g/mol. Its IUPAC name is N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• PubChem CID: 3484242
• Molecular Formula: C31H34ClN3O4
• Molecular Weight: 548.08 g/mol
• Exact Mass: 547.22
• IUPAC Name: N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)COc1ccc(Cl)cc1
• InChI: InChI=1S/C31H34ClN3O4/c1-38-19-7-17-34(31(37)23-39-27-14-12-26(32)13-15-27)22-30(36)35(21-24-8-3-2-4-9-24)18-16-25-20-33-29-11-6-5-10-28(25)29/h2-6,8-15,20,33H,7,16-19,21-23H2,1H3
• InChIKey: LCILKXIFTDWROK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.08
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The IUPAC name of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 3484242) is N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

What is the SMILES notation for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The canonical SMILES for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)COc1ccc(Cl)cc1.

What is the InChIKey of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

The InChIKey is LCILKXIFTDWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-38-19-7-17-34(31(37)23-39-27-14-12-26(32)13-15-27)22-30(36)35(21-24-8-3-2-4-9-24)18-16-25-20-33-29-11-6-5-10-28(25)29/h2-6,8-15,20,33H,7,16-19,21-23H2,1H3.

What are the key properties of N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?

N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 548.08 g/mol, XLogP of 5.34, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 3484242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).