2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C33H37F3N4O4 — CID 4275744

About 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 4275744) has the molecular formula C33H37F3N4O4 and a molecular weight of 610.68 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• PubChem CID: 4275744
• Molecular Formula: C33H37F3N4O4
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.28
• IUPAC Name: 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
• SMILES: CCOc1ccccc1NC(=O)N(CCCOC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C33H37F3N4O4/c1-3-44-30-12-7-6-11-29(30)38-32(42)40(18-8-20-43-2)23-31(41)39(22-24-13-15-26(16-14-24)33(34,35)36)19-17-25-21-37-28-10-5-4-9-27(25)28/h4-7,9-16,21,37H,3,8,17-20,22-23H2,1-2H3,(H,38,42)
• InChIKey: ASXJAJIHUALKAE-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
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 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 4275744) is 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CCOc1ccccc1NC(=O)N(CCCOC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is ASXJAJIHUALKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O4/c1-3-44-30-12-7-6-11-29(30)38-32(42)40(18-8-20-43-2)23-31(41)39(22-24-13-15-26(16-14-24)33(34,35)36)19-17-25-21-37-28-10-5-4-9-27(25)28/h4-7,9-16,21,37H,3,8,17-20,22-23H2,1-2H3,(H,38,42).

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

2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 610.68 g/mol, XLogP of 6.73, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 4275744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).