2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H33F5N4 — CID 164923628

About 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164923628) has the molecular formula C27H33F5N4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 164923628
• Molecular Formula: C27H33F5N4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC.CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)F.Fc1cc(F)cc(N2CC3(CNC3)C2)c1
• InChI: InChI=1S/C14H15F3N2.C11H12F2N2.C2H6/c1-9-6-11-10-4-2-3-5-12(10)18-13(11)7-19(9)8-14(15,16)17;12-8-1-9(13)3-10(2-8)15-6-11(7-15)4-14-5-11;1-2/h2-5,9,18H,6-8H2,1H3;1-3,14H,4-7H2;1-2H3
• InChIKey: DXMULERGXWCUOJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.88
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)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164923628) is 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC.CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)F.Fc1cc(F)cc(N2CC3(CNC3)C2)c1.

What is the InChIKey of 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is DXMULERGXWCUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2.C11H12F2N2.C2H6/c1-9-6-11-10-4-2-3-5-12(10)18-13(11)7-19(9)8-14(15,16)17;12-8-1-9(13)3-10(2-8)15-6-11(7-15)4-14-5-11;1-2/h2-5,9,18H,6-8H2,1H3;1-3,14H,4-7H2;1-2H3.

What are the key properties of 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 508.58 g/mol, XLogP of 5.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164923628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).