ethyl 2-[8-[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]octoxy]acetate

C34H45F3N2O4 — CID 138693801

About ethyl 2-[8-[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]octoxy]acetate

ethyl 2-[8-[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]octoxy]acetate (PubChem CID 138693801) has the molecular formula C34H45F3N2O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is ethyl 2-[8-[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]octoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[8-[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]octoxy]acetate
• PubChem CID: 138693801
• Molecular Formula: C34H45F3N2O4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.33
• IUPAC Name: ethyl 2-[8-[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]octoxy]acetate
• SMILES: CCOC(=O)COCCCCCCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1
• InChI: InChI=1S/C34H45F3N2O4/c1-5-42-30(40)21-41-16-12-8-6-7-9-13-17-43-24-19-27(35)31(28(36)20-24)33-32-26(25-14-10-11-15-29(25)38-32)18-23(2)39(33)22-34(3,4)37/h10-11,14-15,19-20,23,33,38H,5-9,12-13,16-18,21-22H2,1-4H3/t23-,33-/m1/s1
• InChIKey: VIVGQPSBTQBQDT-PVAZPRTOSA-N
• XLogP: 7.83
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[8-[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]octoxy]acetate?

The IUPAC name of ethyl 2-[8-[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]octoxy]acetate (CID 138693801) is ethyl 2-[8-[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]octoxy]acetate.

What is the SMILES notation for ethyl 2-[8-[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]octoxy]acetate?

The canonical SMILES for ethyl 2-[8-[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]octoxy]acetate is CCOC(=O)COCCCCCCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1.

What is the InChIKey of ethyl 2-[8-[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]octoxy]acetate?

The InChIKey is VIVGQPSBTQBQDT-PVAZPRTOSA-N. The full InChI is InChI=1S/C34H45F3N2O4/c1-5-42-30(40)21-41-16-12-8-6-7-9-13-17-43-24-19-27(35)31(28(36)20-24)33-32-26(25-14-10-11-15-29(25)38-32)18-23(2)39(33)22-34(3,4)37/h10-11,14-15,19-20,23,33,38H,5-9,12-13,16-18,21-22H2,1-4H3/t23-,33-/m1/s1.

What are the key properties of ethyl 2-[8-[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]octoxy]acetate?

ethyl 2-[8-[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]octoxy]acetate has a molecular weight of 602.74 g/mol, XLogP of 7.83, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[8-[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]octoxy]acetate is sourced from PubChem (CID 138693801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).