(1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H28F7N3O2 — CID 164855396

About (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164855396) has the molecular formula C27H28F7N3O2 and a molecular weight of 559.53 g/mol. Its IUPAC name is (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 164855396
• Molecular Formula: C27H28F7N3O2
• Molecular Weight: 559.53 g/mol
• Exact Mass: 559.21
• IUPAC Name: (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cc2OC(F)(F)F)N1CC(F)(F)F
• InChI: InChI=1S/C27H28F7N3O2/c1-16-11-21-19-5-2-3-6-22(19)35-24(21)25(37(16)15-26(29,30)31)20-8-7-17(12-23(20)39-27(32,33)34)38-18-13-36(14-18)10-4-9-28/h2-3,5-8,12,16,18,25,35H,4,9-11,13-15H2,1H3/t16-,25-/m1/s1
• InChIKey: JRBKNANGWMWMCG-PUAOIOHZSA-N
• XLogP: 6.39
• TPSA: 40.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.53
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164855396) is (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC3CN(CCCF)C3)cc2OC(F)(F)F)N1CC(F)(F)F.

What is the InChIKey of (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is JRBKNANGWMWMCG-PUAOIOHZSA-N. The full InChI is InChI=1S/C27H28F7N3O2/c1-16-11-21-19-5-2-3-6-22(19)35-24(21)25(37(16)15-26(29,30)31)20-8-7-17(12-23(20)39-27(32,33)34)38-18-13-36(14-18)10-4-9-28/h2-3,5-8,12,16,18,25,35H,4,9-11,13-15H2,1H3/t16-,25-/m1/s1.

What are the key properties of (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 559.53 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-(trifluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164855396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).