2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid

C27H29FN2O3S — CID 123392552

About 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid

2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid (PubChem CID 123392552) has the molecular formula C27H29FN2O3S and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid
• PubChem CID: 123392552
• Molecular Formula: C27H29FN2O3S
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.19
• IUPAC Name: 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid
• SMILES: O=C(O)CC1CC2CC3CC1CC(C3)N2C(=O)CC(c1cccs1)c1c[nH]c2cccc(F)c12
• InChI: InChI=1S/C27H29FN2O3S/c28-22-3-1-4-23-27(22)21(14-29-23)20(24-5-2-6-34-24)13-25(31)30-18-8-15-7-16(10-18)17(12-26(32)33)11-19(30)9-15/h1-6,14-20,29H,7-13H2,(H,32,33)
• InChIKey: SRMHQQJXNGHQHA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 73.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid?

The IUPAC name of 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid (CID 123392552) is 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid?

The canonical SMILES for 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid is O=C(O)CC1CC2CC3CC1CC(C3)N2C(=O)CC(c1cccs1)c1c[nH]c2cccc(F)c12.

What is the InChIKey of 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid?

The InChIKey is SRMHQQJXNGHQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3S/c28-22-3-1-4-23-27(22)21(14-29-23)20(24-5-2-6-34-24)13-25(31)30-18-8-15-7-16(10-18)17(12-26(32)33)11-19(30)9-15/h1-6,14-20,29H,7-13H2,(H,32,33).

What are the key properties of 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid?

2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid has a molecular weight of 480.61 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-fluoro-1H-indol-3-yl)-3-thiophen-2-ylpropanoyl]-2-azatricyclo[4.3.1.13,8]undecan-5-yl]acetic acid is sourced from PubChem (CID 123392552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).