2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid

C31H37F5N2O3 — CID 142609683

About 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid

2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid (PubChem CID 142609683) has the molecular formula C31H37F5N2O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid
• PubChem CID: 142609683
• Molecular Formula: C31H37F5N2O3
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.27
• IUPAC Name: 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid
• SMILES: CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1c(F)cc(CCCCCCC(F)(F)COCC(=O)O)cc1F
• InChI: InChI=1S/C31H37F5N2O3/c1-30(2,34)18-38-14-12-22-21-10-6-7-11-25(21)37-28(22)29(38)27-23(32)15-20(16-24(27)33)9-5-3-4-8-13-31(35,36)19-41-17-26(39)40/h6-7,10-11,15-16,29,37H,3-5,8-9,12-14,17-19H2,1-2H3,(H,39,40)
• InChIKey: QOBWUIZXRKNLMD-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 65.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid?

The IUPAC name of 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid (CID 142609683) is 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid.

What is the SMILES notation for 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid?

The canonical SMILES for 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid is CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1c1c(F)cc(CCCCCCC(F)(F)COCC(=O)O)cc1F.

What is the InChIKey of 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid?

The InChIKey is QOBWUIZXRKNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F5N2O3/c1-30(2,34)18-38-14-12-22-21-10-6-7-11-25(21)37-28(22)29(38)27-23(32)15-20(16-24(27)33)9-5-3-4-8-13-31(35,36)19-41-17-26(39)40/h6-7,10-11,15-16,29,37H,3-5,8-9,12-14,17-19H2,1-2H3,(H,39,40).

What are the key properties of 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid?

2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid has a molecular weight of 580.64 g/mol, XLogP of 7.37, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-2,2-difluorooctoxy]acetic acid is sourced from PubChem (CID 142609683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).