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

C28H32F3N3O2 — CID 146382453

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

1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 146382453) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 146382453
• Molecular Formula: C28H32F3N3O2
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.24
• IUPAC Name: 1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(OC3CN(C4COC4)C3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C28H32F3N3O2/c1-16-8-21-20-6-4-5-7-24(20)32-26(21)27(34(16)15-28(2,3)31)25-22(29)9-18(10-23(25)30)36-19-11-33(12-19)17-13-35-14-17/h4-7,9-10,16-17,19,27,32H,8,11-15H2,1-3H3
• InChIKey: SPDVLKFGKYKTGO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 40.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	4.99
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 1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 146382453) is 1-[2,6-difluoro-4-[1-(oxetan-3-yl)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 1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-[2,6-difluoro-4-[1-(oxetan-3-yl)azetidin-3-yl]oxyphenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(OC3CN(C4COC4)C3)cc2F)N1CC(C)(C)F.

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

The InChIKey is SPDVLKFGKYKTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c1-16-8-21-20-6-4-5-7-24(20)32-26(21)27(34(16)15-28(2,3)31)25-22(29)9-18(10-23(25)30)36-19-11-33(12-19)17-13-35-14-17/h4-7,9-10,16-17,19,27,32H,8,11-15H2,1-3H3.

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

1-[2,6-difluoro-4-[1-(oxetan-3-yl)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 499.58 g/mol, XLogP of 4.99, 6 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-[1-(oxetan-3-yl)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 146382453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).