2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone

C24H28FN3O2 — CID 110233596

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 110233596) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone
• PubChem CID: 110233596
• Molecular Formula: C24H28FN3O2
• Molecular Weight: 409.51 g/mol
• Exact Mass: 409.22
• IUPAC Name: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone
• SMILES: Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCC(c2onc3c2CC(C)CC3)CC1
• InChI: InChI=1S/C24H28FN3O2/c1-14-3-5-22-20(11-14)24(30-27-22)16-7-9-28(10-8-16)23(29)13-18-15(2)26-21-6-4-17(25)12-19(18)21/h4,6,12,14,16,26H,3,5,7-11,13H2,1-2H3
• InChIKey: HVMONLJWBNOKGA-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.51
LogP ≤ 5	4.68
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 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone?

The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone (CID 110233596) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCC(c2onc3c2CC(C)CC3)CC1.

What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone?

The InChIKey is HVMONLJWBNOKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-14-3-5-22-20(11-14)24(30-27-22)16-7-9-28(10-8-16)23(29)13-18-15(2)26-21-6-4-17(25)12-19(18)21/h4,6,12,14,16,26H,3,5,7-11,13H2,1-2H3.

What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone?

2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110233596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).