2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid

C27H29F5N2O5 — CID 138693767

About 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid

2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid (PubChem CID 138693767) has the molecular formula C27H29F5N2O5 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid
• PubChem CID: 138693767
• Molecular Formula: C27H29F5N2O5
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid
• SMILES: CC([C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCOCCCOCC(=O)O)cc2F)N1)C(F)(F)F
• InChI: InChI=1S/C27H29F5N2O5/c1-15(27(30,31)32)22-13-18-17-5-2-3-6-21(17)33-25(18)26(34-22)24-19(28)11-16(12-20(24)29)39-10-9-37-7-4-8-38-14-23(35)36/h2-3,5-6,11-12,15,22,26,33-34H,4,7-10,13-14H2,1H3,(H,35,36)/t15?,22-,26-/m1/s1
• InChIKey: YWTZUGMXKLYUAP-PNKXUSIBSA-N
• XLogP: 5.13
• TPSA: 92.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
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-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid?

The IUPAC name of 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid (CID 138693767) is 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid.

What is the SMILES notation for 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid?

The canonical SMILES for 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid is CC([C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCOCCCOCC(=O)O)cc2F)N1)C(F)(F)F.

What is the InChIKey of 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid?

The InChIKey is YWTZUGMXKLYUAP-PNKXUSIBSA-N. The full InChI is InChI=1S/C27H29F5N2O5/c1-15(27(30,31)32)22-13-18-17-5-2-3-6-21(17)33-25(18)26(34-22)24-19(28)11-16(12-20(24)29)39-10-9-37-7-4-8-38-14-23(35)36/h2-3,5-6,11-12,15,22,26,33-34H,4,7-10,13-14H2,1H3,(H,35,36)/t15?,22-,26-/m1/s1.

What are the key properties of 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid?

2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid has a molecular weight of 556.53 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-(1,1,1-trifluoropropan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetic acid is sourced from PubChem (CID 138693767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).