ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate

C32H39F5N2O5 — CID 138693390

About ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate

ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate (PubChem CID 138693390) has the molecular formula C32H39F5N2O5 and a molecular weight of 626.66 g/mol. Its IUPAC name is ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate
• PubChem CID: 138693390
• Molecular Formula: C32H39F5N2O5
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.28
• IUPAC Name: ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate
• SMILES: CCOC(=O)C(F)(F)OCCOCCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C32H39F5N2O5/c1-5-42-30(40)32(36,37)44-15-14-41-12-8-9-13-43-21-17-24(33)27(25(34)18-21)29-28-23(22-10-6-7-11-26(22)38-28)16-20(2)39(29)19-31(3,4)35/h6-7,10-11,17-18,20,29,38H,5,8-9,12-16,19H2,1-4H3/t20-,29-/m1/s1
• InChIKey: ZHOPGBVSKITCSK-ACSYHNTCSA-N
• XLogP: 6.88
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate?

The IUPAC name of ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate (CID 138693390) is ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate.

What is the SMILES notation for ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate?

The canonical SMILES for ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate is CCOC(=O)C(F)(F)OCCOCCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate?

The InChIKey is ZHOPGBVSKITCSK-ACSYHNTCSA-N. The full InChI is InChI=1S/C32H39F5N2O5/c1-5-42-30(40)32(36,37)44-15-14-41-12-8-9-13-43-21-17-24(33)27(25(34)18-21)29-28-23(22-10-6-7-11-26(22)38-28)16-20(2)39(29)19-31(3,4)35/h6-7,10-11,17-18,20,29,38H,5,8-9,12-16,19H2,1-4H3/t20-,29-/m1/s1.

What are the key properties of ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate?

ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate has a molecular weight of 626.66 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-[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]butoxy]ethoxy]-2,2-difluoroacetate is sourced from PubChem (CID 138693390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).