3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide

C29H31FN2O2 — CID 4252671

About 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide (PubChem CID 4252671) has the molecular formula C29H31FN2O2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
• PubChem CID: 4252671
• Molecular Formula: C29H31FN2O2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.24
• IUPAC Name: 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide
• SMILES: COCCCNC(=O)CC(c1cccc(C)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12
• InChI: InChI=1S/C29H31FN2O2/c1-21-7-5-8-23(17-21)26(18-29(33)31-15-6-16-34-2)27-20-32(28-10-4-3-9-25(27)28)19-22-11-13-24(30)14-12-22/h3-5,7-14,17,20,26H,6,15-16,18-19H2,1-2H3,(H,31,33)
• InChIKey: WEAHYRFHQRWIKH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.81
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 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide?

The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide (CID 4252671) is 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide.

What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide?

The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide is COCCCNC(=O)CC(c1cccc(C)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12.

What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide?

The InChIKey is WEAHYRFHQRWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O2/c1-21-7-5-8-23(17-21)26(18-29(33)31-15-6-16-34-2)27-20-32(28-10-4-3-9-25(27)28)19-22-11-13-24(30)14-12-22/h3-5,7-14,17,20,26H,6,15-16,18-19H2,1-2H3,(H,31,33).

What are the key properties of 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide?

3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide has a molecular weight of 458.58 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 4252671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).