N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C29H28F3N3O4 — CID 83287624

About N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 83287624) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 83287624
• Molecular Formula: C29H28F3N3O4
• Molecular Weight: 539.55 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: COCCNC(=O)CC(c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(C)cc2)c2ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C29H28F3N3O4/c1-19-3-5-20(6-4-19)17-34-18-26(25-15-23(35(37)38)11-12-27(25)34)24(16-28(36)33-13-14-39-2)21-7-9-22(10-8-21)29(30,31)32/h3-12,15,18,24H,13-14,16-17H2,1-2H3,(H,33,36)
• InChIKey: IUEXMZPGZKJCEY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 86.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 83287624) is N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is COCCNC(=O)CC(c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccc(C)cc2)c2ccc([N+](=O)[O-])cc12.

What is the InChIKey of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is IUEXMZPGZKJCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-19-3-5-20(6-4-19)17-34-18-26(25-15-23(35(37)38)11-12-27(25)34)24(16-28(36)33-13-14-39-2)21-7-9-22(10-8-21)29(30,31)32/h3-12,15,18,24H,13-14,16-17H2,1-2H3,(H,33,36).

What are the key properties of N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?

N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 539.55 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 83287624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).