(1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole

C28H33F4N3O — CID 146559453

About (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole

(1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole (PubChem CID 146559453) has the molecular formula C28H33F4N3O and a molecular weight of 503.58 g/mol. Its IUPAC name is (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole
• PubChem CID: 146559453
• Molecular Formula: C28H33F4N3O
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.26
• IUPAC Name: (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@H]1CC2=C3CC=CC=C3N=C2[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-5,7,11-12,17-18,27H,6,8-10,13-16H2,1-3H3/t17-,27+/m0/s1
• InChIKey: KPGLFHXGDLZTFR-CBZJRKILSA-N
• XLogP: 5.72
• TPSA: 28.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole (CID 146559453) is (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole is C[C@H]1CC2=C3CC=CC=C3N=C2[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F.

What is the InChIKey of (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole?

The InChIKey is KPGLFHXGDLZTFR-CBZJRKILSA-N. The full InChI is InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-5,7,11-12,17-18,27H,6,8-10,13-16H2,1-3H3/t17-,27+/m0/s1.

What are the key properties of (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole?

(1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole has a molecular weight of 503.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 146559453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).