3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C32H42F4N4 — CID 164923113

About 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164923113) has the molecular formula C32H42F4N4 and a molecular weight of 558.71 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 164923113
• Molecular Formula: C32H42F4N4
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.33
• IUPAC Name: 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(C)(F)F.Fc1cc(F)cc(N2CCC3(CCCNCCC3)CC2)c1
• InChI: InChI=1S/C17H24F2N2.C15H18F2N2/c18-14-11-15(19)13-16(12-14)21-9-5-17(6-10-21)3-1-7-20-8-2-4-17;1-10-7-12-11-5-3-4-6-13(11)18-14(12)8-19(10)9-15(2,16)17/h11-13,20H,1-10H2;3-6,10,18H,7-9H2,1-2H3
• InChIKey: ONFQTEZGDFTXBC-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	7.28
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 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164923113) is 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(F)F.Fc1cc(F)cc(N2CCC3(CCCNCCC3)CC2)c1.

What is the InChIKey of 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is ONFQTEZGDFTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2.C15H18F2N2/c18-14-11-15(19)13-16(12-14)21-9-5-17(6-10-21)3-1-7-20-8-2-4-17;1-10-7-12-11-5-3-4-6-13(11)18-14(12)8-19(10)9-15(2,16)17/h11-13,20H,1-10H2;3-6,10,18H,7-9H2,1-2H3.

What are the key properties of 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 558.71 g/mol, XLogP of 7.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-3,10-diazaspiro[5.7]tridecane;2-(2,2-difluoropropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164923113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).