(3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H31F4N3O — CID 166691707

About (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 166691707) has the molecular formula C27H31F4N3O and a molecular weight of 489.56 g/mol. Its IUPAC name is (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 166691707
• Molecular Formula: C27H31F4N3O
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.24
• IUPAC Name: (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)C(c2c(F)cc(OC3CN(CCF)C3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C27H31F4N3O/c1-16-10-20-19-6-4-5-7-23(19)32-25(20)26(34(16)15-27(2,3)31)24-21(29)11-17(12-22(24)30)35-18-13-33(14-18)9-8-28/h4-7,11-12,16,18,26,32H,8-10,13-15H2,1-3H3/t16-,26?/m1/s1
• InChIKey: WMVQBWDBJJRNKU-DIERRCTGSA-N
• XLogP: 5.56
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 166691707) is (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)C(c2c(F)cc(OC3CN(CCF)C3)cc2F)N1CC(C)(C)F.

What is the InChIKey of (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is WMVQBWDBJJRNKU-DIERRCTGSA-N. The full InChI is InChI=1S/C27H31F4N3O/c1-16-10-20-19-6-4-5-7-23(19)32-25(20)26(34(16)15-27(2,3)31)24-21(29)11-17(12-22(24)30)35-18-13-33(14-18)9-8-28/h4-7,11-12,16,18,26,32H,8-10,13-15H2,1-3H3/t16-,26?/m1/s1.

What are the key properties of (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 489.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2,6-difluoro-4-[1-(2-fluoroethyl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 166691707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).