2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid

C30H35F5N2O4 — CID 138693311

About 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid

2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid (PubChem CID 138693311) has the molecular formula C30H35F5N2O4 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid
• PubChem CID: 138693311
• Molecular Formula: C30H35F5N2O4
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.25
• IUPAC Name: 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCCOC(F)(F)C(=O)O)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C30H35F5N2O4/c1-18-14-21-20-10-6-7-11-24(20)36-26(21)27(37(18)17-29(2,3)33)25-22(31)15-19(16-23(25)32)40-12-8-4-5-9-13-41-30(34,35)28(38)39/h6-7,10-11,15-16,18,27,36H,4-5,8-9,12-14,17H2,1-3H3,(H,38,39)/t18-,27-/m1/s1
• InChIKey: JEYDBBSAJMJZEG-DNOBIOAJSA-N
• XLogP: 7.16
• TPSA: 74.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid?

The IUPAC name of 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid (CID 138693311) is 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCCCCCOC(F)(F)C(=O)O)cc2F)N1CC(C)(C)F.

What is the InChIKey of 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid?

The InChIKey is JEYDBBSAJMJZEG-DNOBIOAJSA-N. The full InChI is InChI=1S/C30H35F5N2O4/c1-18-14-21-20-10-6-7-11-24(20)36-26(21)27(37(18)17-29(2,3)33)25-22(31)15-19(16-23(25)32)40-12-8-4-5-9-13-41-30(34,35)28(38)39/h6-7,10-11,15-16,18,27,36H,4-5,8-9,12-14,17H2,1-3H3,(H,38,39)/t18-,27-/m1/s1.

What are the key properties of 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid?

2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid has a molecular weight of 582.61 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexoxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 138693311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).