2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H35F3N4 — CID 164923426

About 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164923426) has the molecular formula C28H35F3N4 and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 164923426
• Molecular Formula: C28H35F3N4
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.28
• IUPAC Name: 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.Fc1cc(F)cc(N2CC3(CCNC3)C2)c1
• InChI: InChI=1S/C16H21FN2.C12H14F2N2/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;13-9-3-10(14)5-11(4-9)16-7-12(8-16)1-2-15-6-12/h4-7,11,18H,8-10H2,1-3H3;3-5,15H,1-2,6-8H2
• InChIKey: WTCDHNNPMUZCGB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164923426) is 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.Fc1cc(F)cc(N2CC3(CCNC3)C2)c1.

What is the InChIKey of 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is WTCDHNNPMUZCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2.C12H14F2N2/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;13-9-3-10(14)5-11(4-9)16-7-12(8-16)1-2-15-6-12/h4-7,11,18H,8-10H2,1-3H3;3-5,15H,1-2,6-8H2.

What are the key properties of 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 484.61 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164923426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).