3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid

C26H27FN2O3 — CID 129115091

About 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid

3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid (PubChem CID 129115091) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid
• PubChem CID: 129115091
• Molecular Formula: C26H27FN2O3
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.20
• IUPAC Name: 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid
• SMILES: CCC1CC2(C(=O)O)CC(C2)N1C(=O)CC(c1ccccc1)c1c[nH]c2cccc(F)c12
• InChI: InChI=1S/C26H27FN2O3/c1-2-17-12-26(25(31)32)13-18(14-26)29(17)23(30)11-19(16-7-4-3-5-8-16)20-15-28-22-10-6-9-21(27)24(20)22/h3-10,15,17-19,28H,2,11-14H2,1H3,(H,31,32)
• InChIKey: LWRXMHMPEKOKKR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid?

The IUPAC name of 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid (CID 129115091) is 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid.

What is the SMILES notation for 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid?

The canonical SMILES for 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid is CCC1CC2(C(=O)O)CC(C2)N1C(=O)CC(c1ccccc1)c1c[nH]c2cccc(F)c12.

What is the InChIKey of 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid?

The InChIKey is LWRXMHMPEKOKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-2-17-12-26(25(31)32)13-18(14-26)29(17)23(30)11-19(16-7-4-3-5-8-16)20-15-28-22-10-6-9-21(27)24(20)22/h3-10,15,17-19,28H,2,11-14H2,1H3,(H,31,32).

What are the key properties of 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid?

3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(4-fluoro-1H-indol-3-yl)-3-phenylpropanoyl]-2-azabicyclo[3.1.1]heptane-5-carboxylic acid is sourced from PubChem (CID 129115091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).