N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide

C29H29F3N2O2 — CID 83287622

About N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide

N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 83287622) has the molecular formula C29H29F3N2O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 83287622
• Molecular Formula: C29H29F3N2O2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: COCCNC(=O)CC(c1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(C)cc2)c2ccccc12
• InChI: InChI=1S/C29H29F3N2O2/c1-20-10-12-21(13-11-20)18-34-19-26(24-8-3-4-9-27(24)34)25(17-28(35)33-14-15-36-2)22-6-5-7-23(16-22)29(30,31)32/h3-13,16,19,25H,14-15,17-18H2,1-2H3,(H,33,35)
• InChIKey: FXZFYBFHDADAGX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide (CID 83287622) is N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide is COCCNC(=O)CC(c1cccc(C(F)(F)F)c1)c1cn(Cc2ccc(C)cc2)c2ccccc12.

What is the InChIKey of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is FXZFYBFHDADAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O2/c1-20-10-12-21(13-11-20)18-34-19-26(24-8-3-4-9-27(24)34)25(17-28(35)33-14-15-36-2)22-6-5-7-23(16-22)29(30,31)32/h3-13,16,19,25H,14-15,17-18H2,1-2H3,(H,33,35).

What are the key properties of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide?

N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 494.56 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 83287622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).