ethyl 2-[3-[3-[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]propoxy]propoxy]acetate

C32H41F3N2O5 — CID 138693858

About ethyl 2-[3-[3-[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]propoxy]propoxy]acetate

ethyl 2-[3-[3-[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]propoxy]propoxy]acetate (PubChem CID 138693858) has the molecular formula C32H41F3N2O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is ethyl 2-[3-[3-[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]propoxy]propoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[3-[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]propoxy]propoxy]acetate
• PubChem CID: 138693858
• Molecular Formula: C32H41F3N2O5
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.30
• IUPAC Name: ethyl 2-[3-[3-[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]propoxy]propoxy]acetate
• SMILES: CCOC(=O)COCCCOCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C32H41F3N2O5/c1-5-41-28(38)19-40-14-8-12-39-13-9-15-42-22-17-25(33)29(26(34)18-22)31-30-24(23-10-6-7-11-27(23)36-30)16-21(2)37(31)20-32(3,4)35/h6-7,10-11,17-18,21,31,36H,5,8-9,12-16,19-20H2,1-4H3/t21-,31-/m1/s1
• InChIKey: YVIKQBROJRZLOK-ROTAYESASA-N
• XLogP: 6.29
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	6.29
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-[3-[3-[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]propoxy]propoxy]acetate?

The IUPAC name of ethyl 2-[3-[3-[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]propoxy]propoxy]acetate (CID 138693858) is ethyl 2-[3-[3-[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]propoxy]propoxy]acetate.

What is the SMILES notation for ethyl 2-[3-[3-[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]propoxy]propoxy]acetate?

The canonical SMILES for ethyl 2-[3-[3-[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]propoxy]propoxy]acetate is CCOC(=O)COCCCOCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of ethyl 2-[3-[3-[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]propoxy]propoxy]acetate?

The InChIKey is YVIKQBROJRZLOK-ROTAYESASA-N. The full InChI is InChI=1S/C32H41F3N2O5/c1-5-41-28(38)19-40-14-8-12-39-13-9-15-42-22-17-25(33)29(26(34)18-22)31-30-24(23-10-6-7-11-27(23)36-30)16-21(2)37(31)20-32(3,4)35/h6-7,10-11,17-18,21,31,36H,5,8-9,12-16,19-20H2,1-4H3/t21-,31-/m1/s1.

What are the key properties of ethyl 2-[3-[3-[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]propoxy]propoxy]acetate?

ethyl 2-[3-[3-[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]propoxy]propoxy]acetate has a molecular weight of 590.68 g/mol, XLogP of 6.29, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[3-[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]propoxy]propoxy]acetate is sourced from PubChem (CID 138693858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).