1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one

C25H27FN2O2 — CID 129113529

About 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one

1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one (PubChem CID 129113529) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
• PubChem CID: 129113529
• Molecular Formula: C25H27FN2O2
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.21
• IUPAC Name: 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one
• SMILES: CCC1CC2(O)CC(C2)N1C(=O)CC(c1ccccc1)c1c[nH]c2cccc(F)c12
• InChI: InChI=1S/C25H27FN2O2/c1-2-17-12-25(30)13-18(14-25)28(17)23(29)11-19(16-7-4-3-5-8-16)20-15-27-22-10-6-9-21(26)24(20)22/h3-10,15,17-19,27,30H,2,11-14H2,1H3
• InChIKey: YFOCNSRCEJPZIL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 56.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?

The IUPAC name of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one (CID 129113529) is 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one.

What is the SMILES notation for 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?

The canonical SMILES for 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one is CCC1CC2(O)CC(C2)N1C(=O)CC(c1ccccc1)c1c[nH]c2cccc(F)c12.

What is the InChIKey of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?

The InChIKey is YFOCNSRCEJPZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-2-17-12-25(30)13-18(14-25)28(17)23(29)11-19(16-7-4-3-5-8-16)20-15-27-22-10-6-9-21(26)24(20)22/h3-10,15,17-19,27,30H,2,11-14H2,1H3.

What are the key properties of 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one?

1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one has a molecular weight of 406.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)-3-(4-fluoro-1H-indol-3-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 129113529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).