ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate

C29H33F5N2O4 — CID 138693834

About ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate

ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate (PubChem CID 138693834) has the molecular formula C29H33F5N2O4 and a molecular weight of 568.58 g/mol. Its IUPAC name is ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate
• PubChem CID: 138693834
• Molecular Formula: C29H33F5N2O4
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.24
• IUPAC Name: ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate
• SMILES: CCOC(=O)COCCCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1
• InChI: InChI=1S/C29H33F5N2O4/c1-3-39-25(37)16-38-11-7-4-8-12-40-19-14-22(30)26(23(31)15-19)28-27-21(20-9-5-6-10-24(20)35-27)13-18(2)36(28)17-29(32,33)34/h5-6,9-10,14-15,18,28,35H,3-4,7-8,11-13,16-17H2,1-2H3/t18-,28-/m1/s1
• InChIKey: LKUKBPYJQOSMII-KWMCUTETSA-N
• XLogP: 6.47
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	6.47
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-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate?

The IUPAC name of ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate (CID 138693834) is ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate.

What is the SMILES notation for ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate?

The canonical SMILES for ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate is CCOC(=O)COCCCCCOc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1.

What is the InChIKey of ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate?

The InChIKey is LKUKBPYJQOSMII-KWMCUTETSA-N. The full InChI is InChI=1S/C29H33F5N2O4/c1-3-39-25(37)16-38-11-7-4-8-12-40-19-14-22(30)26(23(31)15-19)28-27-21(20-9-5-6-10-24(20)35-27)13-18(2)36(28)17-29(32,33)34/h5-6,9-10,14-15,18,28,35H,3-4,7-8,11-13,16-17H2,1-2H3/t18-,28-/m1/s1.

What are the key properties of ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate?

ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate has a molecular weight of 568.58 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate is sourced from PubChem (CID 138693834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).