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

C28H28ClFN2O2 — CID 92961932

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

(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 92961932) has the molecular formula C28H28ClFN2O2 and a molecular weight of 479.00 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
• PubChem CID: 92961932
• Molecular Formula: C28H28ClFN2O2
• Molecular Weight: 479.00 g/mol
• Exact Mass: 478.18
• IUPAC Name: (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide
• SMILES: COCCCNC(=O)C[C@@H](c1cccc(Cl)c1)c1cn(Cc2ccc(F)cc2)c2ccccc12
• InChI: InChI=1S/C28H28ClFN2O2/c1-34-15-5-14-31-28(33)17-25(21-6-4-7-22(29)16-21)26-19-32(27-9-3-2-8-24(26)27)18-20-10-12-23(30)13-11-20/h2-4,6-13,16,19,25H,5,14-15,17-18H2,1H3,(H,31,33)/t25-/m0/s1
• InChIKey: BIXQCLNPYQPWAD-VWLOTQADSA-N
• XLogP: 6.16
• 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	479.00
LogP ≤ 5	6.16
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 (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide?

The IUPAC name of (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide (CID 92961932) is (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide.

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

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

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

The InChIKey is BIXQCLNPYQPWAD-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28ClFN2O2/c1-34-15-5-14-31-28(33)17-25(21-6-4-7-22(29)16-21)26-19-32(27-9-3-2-8-24(26)27)18-20-10-12-23(30)13-11-20/h2-4,6-13,16,19,25H,5,14-15,17-18H2,1H3,(H,31,33)/t25-/m0/s1.

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

(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 479.00 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 92961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).