6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole

C24H26FN3O — CID 13078390

About 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 13078390) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

• Compound Name: 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
• PubChem CID: 13078390
• Molecular Formula: C24H26FN3O
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.21
• IUPAC Name: 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
• SMILES: Cc1[nH]c2ccccc2c1CCCN1CCC(c2noc3cc(F)ccc23)CC1
• InChI: InChI=1S/C24H26FN3O/c1-16-19(20-5-2-3-7-22(20)26-16)6-4-12-28-13-10-17(11-14-28)24-21-9-8-18(25)15-23(21)29-27-24/h2-3,5,7-9,15,17,26H,4,6,10-14H2,1H3
• InChIKey: BLUHJUKYYRIPSS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?

The IUPAC name of 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole (CID 13078390) is 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole.

What is the SMILES notation for 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?

The canonical SMILES for 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is Cc1[nH]c2ccccc2c1CCCN1CCC(c2noc3cc(F)ccc23)CC1.

What is the InChIKey of 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?

The InChIKey is BLUHJUKYYRIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-16-19(20-5-2-3-7-22(20)26-16)6-4-12-28-13-10-17(11-14-28)24-21-9-8-18(25)15-23(21)29-27-24/h2-3,5,7-9,15,17,26H,4,6,10-14H2,1H3.

What are the key properties of 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole?

6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 391.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 13078390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).