1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole

C25H28F3N3OS — CID 166844130

About 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole

1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole (PubChem CID 166844130) has the molecular formula C25H28F3N3OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
• PubChem CID: 166844130
• Molecular Formula: C25H28F3N3OS
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.19
• IUPAC Name: 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
• SMILES: CSN1CCCc2c([nH]c3ccccc23)C1c1c(F)cc(OCCN2CC(CF)C2)cc1F
• InChI: InChI=1S/C25H28F3N3OS/c1-33-31-8-4-6-19-18-5-2-3-7-22(18)29-24(19)25(31)23-20(27)11-17(12-21(23)28)32-10-9-30-14-16(13-26)15-30/h2-3,5,7,11-12,16,25,29H,4,6,8-10,13-15H2,1H3
• InChIKey: UEEBFJLPTBQXPX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?

The IUPAC name of 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole (CID 166844130) is 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole.

What is the SMILES notation for 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?

The canonical SMILES for 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole is CSN1CCCc2c([nH]c3ccccc23)C1c1c(F)cc(OCCN2CC(CF)C2)cc1F.

What is the InChIKey of 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?

The InChIKey is UEEBFJLPTBQXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3OS/c1-33-31-8-4-6-19-18-5-2-3-7-22(18)29-24(19)25(31)23-20(27)11-17(12-21(23)28)32-10-9-30-14-16(13-26)15-30/h2-3,5,7,11-12,16,25,29H,4,6,8-10,13-15H2,1H3.

What are the key properties of 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole?

1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole has a molecular weight of 475.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole is sourced from PubChem (CID 166844130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).