2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid

C29H34F4N2O5 — CID 138726880

About 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid

2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid (PubChem CID 138726880) has the molecular formula C29H34F4N2O5 and a molecular weight of 566.59 g/mol. Its IUPAC name is 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid
• PubChem CID: 138726880
• Molecular Formula: C29H34F4N2O5
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid
• SMILES: CC(F)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OCCCCCOCCOCC(=O)O)cc1F
• InChI: InChI=1S/C29H34F4N2O5/c1-29(32,33)18-35-10-9-21-20-7-3-4-8-24(20)34-27(21)28(35)26-22(30)15-19(16-23(26)31)40-12-6-2-5-11-38-13-14-39-17-25(36)37/h3-4,7-8,15-16,28,34H,2,5-6,9-14,17-18H2,1H3,(H,36,37)/t28-/m1/s1
• InChIKey: JVFRMIRRUPQSSB-MUUNZHRXSA-N
• XLogP: 5.72
• TPSA: 84.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
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 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid (CID 138726880) is 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid is CC(F)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(OCCCCCOCCOCC(=O)O)cc1F.

What is the InChIKey of 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid?

The InChIKey is JVFRMIRRUPQSSB-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34F4N2O5/c1-29(32,33)18-35-10-9-21-20-7-3-4-8-24(20)34-27(21)28(35)26-22(30)15-19(16-23(26)31)40-12-6-2-5-11-38-13-14-39-17-25(36)37/h3-4,7-8,15-16,28,34H,2,5-6,9-14,17-18H2,1H3,(H,36,37)/t28-/m1/s1.

What are the key properties of 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid?

2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid has a molecular weight of 566.59 g/mol, XLogP of 5.72, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid is sourced from PubChem (CID 138726880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).