(2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol

C28H34F3N3O2 — CID 121425631

About (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol

(2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol (PubChem CID 121425631) has the molecular formula C28H34F3N3O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
• PubChem CID: 121425631
• Molecular Formula: C28H34F3N3O2
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.26
• IUPAC Name: (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCC3CN(CF)C3)cc2F)N1C[C@@](C)(F)CO
• InChI: InChI=1S/C28H34F3N3O2/c1-18-11-23-21-5-3-4-6-25(21)32-26(23)27(34(18)15-28(2,31)16-35)22-8-7-20(12-24(22)30)36-10-9-19-13-33(14-19)17-29/h3-8,12,18-19,27,32,35H,9-11,13-17H2,1-2H3/t18-,27-,28-/m1/s1
• InChIKey: HTCFGUFPOYGDOC-WMEVLASGSA-N
• XLogP: 4.99
• TPSA: 51.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?

The IUPAC name of (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol (CID 121425631) is (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol.

What is the SMILES notation for (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?

The canonical SMILES for (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCC3CN(CF)C3)cc2F)N1C[C@@](C)(F)CO.

What is the InChIKey of (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?

The InChIKey is HTCFGUFPOYGDOC-WMEVLASGSA-N. The full InChI is InChI=1S/C28H34F3N3O2/c1-18-11-23-21-5-3-4-6-25(21)32-26(23)27(34(18)15-28(2,31)16-35)22-8-7-20(12-24(22)30)36-10-9-19-13-33(14-19)17-29/h3-8,12,18-19,27,32,35H,9-11,13-17H2,1-2H3/t18-,27-,28-/m1/s1.

What are the key properties of (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?

(2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol has a molecular weight of 501.59 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-fluoro-3-[(1R,3R)-1-[2-fluoro-4-[2-[1-(fluoromethyl)azetidin-3-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 121425631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).