3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H37F4N3O — CID 145102207

About 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145102207) has the molecular formula C29H37F4N3O and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 145102207
• Molecular Formula: C29H37F4N3O
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.29
• IUPAC Name: 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.FCCCCN1CC(Oc2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C16H21FN2.C13H16F3NO/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;14-3-1-2-4-17-8-13(9-17)18-12-6-10(15)5-11(16)7-12/h4-7,11,18H,8-10H2,1-3H3;5-7,13H,1-4,8-9H2/t11-;/m1./s1
• InChIKey: PANINBSVQSTMCG-RFVHGSKJSA-N
• XLogP: 6.44
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145102207) is 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.FCCCCN1CC(Oc2cc(F)cc(F)c2)C1.

What is the InChIKey of 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is PANINBSVQSTMCG-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H21FN2.C13H16F3NO/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;14-3-1-2-4-17-8-13(9-17)18-12-6-10(15)5-11(16)7-12/h4-7,11,18H,8-10H2,1-3H3;5-7,13H,1-4,8-9H2/t11-;/m1./s1.

What are the key properties of 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 519.63 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145102207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).