9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H35F5N4 — CID 164924005

About 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164924005) has the molecular formula C29H35F5N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 164924005
• Molecular Formula: C29H35F5N4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.28
• IUPAC Name: 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)F.Fc1cc(F)cc(N2CCCC3(CCNC3)CC2)c1
• InChI: InChI=1S/C15H20F2N2.C14H15F3N2/c16-12-8-13(17)10-14(9-12)19-6-1-2-15(4-7-19)3-5-18-11-15;1-9-6-11-10-4-2-3-5-12(10)18-13(11)7-19(9)8-14(15,16)17/h8-10,18H,1-7,11H2;2-5,9,18H,6-8H2,1H3
• InChIKey: IHRJXBCNHIZROB-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	6.41
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 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164924005) is 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)F.Fc1cc(F)cc(N2CCCC3(CCNC3)CC2)c1.

What is the InChIKey of 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is IHRJXBCNHIZROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2.C14H15F3N2/c16-12-8-13(17)10-14(9-12)19-6-1-2-15(4-7-19)3-5-18-11-15;1-9-6-11-10-4-2-3-5-12(10)18-13(11)7-19(9)8-14(15,16)17/h8-10,18H,1-7,11H2;2-5,9,18H,6-8H2,1H3.

What are the key properties of 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 534.62 g/mol, XLogP of 6.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-difluorophenyl)-2,9-diazaspiro[4.6]undecane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164924005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).