ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate

C33H43F3N2O5 — CID 138693574

About ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate

ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate (PubChem CID 138693574) has the molecular formula C33H43F3N2O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate
• PubChem CID: 138693574
• Molecular Formula: C33H43F3N2O5
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.31
• IUPAC Name: ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate
• SMILES: CCOC(=O)COCCCC(O)CCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C33H43F3N2O5/c1-5-42-29(40)19-41-14-8-10-22(39)11-9-15-43-23-17-26(34)30(27(35)18-23)32-31-25(24-12-6-7-13-28(24)37-31)16-21(2)38(32)20-33(3,4)36/h6-7,12-13,17-18,21-22,32,37,39H,5,8-11,14-16,19-20H2,1-4H3/t21-,22?,32-/m1/s1
• InChIKey: IFHGWYQONRHRFF-NNDKEMDOSA-N
• XLogP: 6.41
• TPSA: 84.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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-[7-[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]-4-hydroxyheptoxy]acetate?

The IUPAC name of ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate (CID 138693574) is ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate.

What is the SMILES notation for ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate?

The canonical SMILES for ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate is CCOC(=O)COCCCC(O)CCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate?

The InChIKey is IFHGWYQONRHRFF-NNDKEMDOSA-N. The full InChI is InChI=1S/C33H43F3N2O5/c1-5-42-29(40)19-41-14-8-10-22(39)11-9-15-43-23-17-26(34)30(27(35)18-23)32-31-25(24-12-6-7-13-28(24)37-31)16-21(2)38(32)20-33(3,4)36/h6-7,12-13,17-18,21-22,32,37,39H,5,8-11,14-16,19-20H2,1-4H3/t21-,22?,32-/m1/s1.

What are the key properties of ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate?

ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate has a molecular weight of 604.71 g/mol, XLogP of 6.41, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[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]-4-hydroxyheptoxy]acetate is sourced from PubChem (CID 138693574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).