ethyl 2-[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]methyl]phenoxy]acetate

C33H35F3N2O4 — CID 138693412

About ethyl 2-[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]methyl]phenoxy]acetate

ethyl 2-[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]methyl]phenoxy]acetate (PubChem CID 138693412) has the molecular formula C33H35F3N2O4 and a molecular weight of 580.65 g/mol. Its IUPAC name is ethyl 2-[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]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[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]methyl]phenoxy]acetate
• PubChem CID: 138693412
• Molecular Formula: C33H35F3N2O4
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.25
• IUPAC Name: ethyl 2-[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]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cccc(COc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)c1
• InChI: InChI=1S/C33H35F3N2O4/c1-5-40-29(39)18-42-22-10-8-9-21(14-22)17-41-23-15-26(34)30(27(35)16-23)32-31-25(24-11-6-7-12-28(24)37-31)13-20(2)38(32)19-33(3,4)36/h6-12,14-16,20,32,37H,5,13,17-19H2,1-4H3/t20-,32-/m1/s1
• InChIKey: XBVDQPVHEKZXGX-QTYPKTMWSA-N
• XLogP: 7.05
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[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]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[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]methyl]phenoxy]acetate (CID 138693412) is ethyl 2-[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]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[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]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[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]methyl]phenoxy]acetate is CCOC(=O)COc1cccc(COc2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)c1.

What is the InChIKey of ethyl 2-[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]methyl]phenoxy]acetate?

The InChIKey is XBVDQPVHEKZXGX-QTYPKTMWSA-N. The full InChI is InChI=1S/C33H35F3N2O4/c1-5-40-29(39)18-42-22-10-8-9-21(14-22)17-41-23-15-26(34)30(27(35)16-23)32-31-25(24-11-6-7-12-28(24)37-31)13-20(2)38(32)19-33(3,4)36/h6-12,14-16,20,32,37H,5,13,17-19H2,1-4H3/t20-,32-/m1/s1.

What are the key properties of ethyl 2-[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]methyl]phenoxy]acetate?

ethyl 2-[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]methyl]phenoxy]acetate has a molecular weight of 580.65 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[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]methyl]phenoxy]acetate is sourced from PubChem (CID 138693412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).