5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole

C27H32FN5S — CID 73349445

About 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole

5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole (PubChem CID 73349445) has the molecular formula C27H32FN5S and a molecular weight of 477.65 g/mol. Its IUPAC name is 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole.

Molecular Properties

• Compound Name: 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole
• PubChem CID: 73349445
• Molecular Formula: C27H32FN5S
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.24
• IUPAC Name: 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole
• SMILES: CC1CCN(Cc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccc(F)cc23)CC1
• InChI: InChI=1S/C27H32FN5S/c1-18(2)34-27-30-29-26(33(27)21-8-6-5-7-9-21)25-23(17-32-14-12-19(3)13-15-32)22-16-20(28)10-11-24(22)31(25)4/h5-11,16,18-19H,12-15,17H2,1-4H3
• InChIKey: OZNDFLKSXSGIBU-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 38.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?

The IUPAC name of 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole (CID 73349445) is 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole.

What is the SMILES notation for 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?

The canonical SMILES for 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole is CC1CCN(Cc2c(-c3nnc(SC(C)C)n3-c3ccccc3)n(C)c3ccc(F)cc23)CC1.

What is the InChIKey of 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?

The InChIKey is OZNDFLKSXSGIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5S/c1-18(2)34-27-30-29-26(33(27)21-8-6-5-7-9-21)25-23(17-32-14-12-19(3)13-15-32)22-16-20(28)10-11-24(22)31(25)4/h5-11,16,18-19H,12-15,17H2,1-4H3.

What are the key properties of 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole?

5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole has a molecular weight of 477.65 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-methyl-3-[(4-methylpiperidin-1-yl)methyl]-2-(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)indole is sourced from PubChem (CID 73349445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).