2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid

C32H41F3N4O4 — CID 138693199

About 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid

2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid (PubChem CID 138693199) has the molecular formula C32H41F3N4O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid
• PubChem CID: 138693199
• Molecular Formula: C32H41F3N4O4
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.31
• IUPAC Name: 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCN(CCOCC(=O)O)CC3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C32H41F3N4O4/c1-21-16-24-23-6-4-5-7-27(23)36-30(24)31(39(21)20-32(2,3)35)29-25(33)17-22(18-26(29)34)43-15-13-38-10-8-37(9-11-38)12-14-42-19-28(40)41/h4-7,17-18,21,31,36H,8-16,19-20H2,1-3H3,(H,40,41)/t21-,31-/m1/s1
• InChIKey: HUVVWDAISQBWQG-ROTAYESASA-N
• XLogP: 4.63
• TPSA: 81.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	4.63
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 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid (CID 138693199) is 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCN(CCOCC(=O)O)CC3)cc2F)N1CC(C)(C)F.

What is the InChIKey of 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid?

The InChIKey is HUVVWDAISQBWQG-ROTAYESASA-N. The full InChI is InChI=1S/C32H41F3N4O4/c1-21-16-24-23-6-4-5-7-27(23)36-30(24)31(39(21)20-32(2,3)35)29-25(33)17-22(18-26(29)34)43-15-13-38-10-8-37(9-11-38)12-14-42-19-28(40)41/h4-7,17-18,21,31,36H,8-16,19-20H2,1-3H3,(H,40,41)/t21-,31-/m1/s1.

What are the key properties of 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid?

2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid has a molecular weight of 602.70 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[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]ethyl]piperazin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 138693199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).