3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide

C26H25ClFN3O2 — CID 83284079

About 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide

3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 83284079) has the molecular formula C26H25ClFN3O2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
• PubChem CID: 83284079
• Molecular Formula: C26H25ClFN3O2
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.16
• IUPAC Name: 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
• SMILES: COCCNC(=O)CC(c1ccc(Cl)nc1)c1cn(Cc2ccc(F)cc2)c2ccccc12
• InChI: InChI=1S/C26H25ClFN3O2/c1-33-13-12-29-26(32)14-22(19-8-11-25(27)30-15-19)23-17-31(24-5-3-2-4-21(23)24)16-18-6-9-20(28)10-7-18/h2-11,15,17,22H,12-14,16H2,1H3,(H,29,32)
• InChIKey: RKTAKSJLELFCTM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?

The IUPAC name of 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide (CID 83284079) is 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?

The canonical SMILES for 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CC(c1ccc(Cl)nc1)c1cn(Cc2ccc(F)cc2)c2ccccc12.

What is the InChIKey of 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?

The InChIKey is RKTAKSJLELFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O2/c1-33-13-12-29-26(32)14-22(19-8-11-25(27)30-15-19)23-17-31(24-5-3-2-4-21(23)24)16-18-6-9-20(28)10-7-18/h2-11,15,17,22H,12-14,16H2,1H3,(H,29,32).

What are the key properties of 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide?

3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 465.96 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-3-pyridinyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 83284079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).