5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole

C36H32F4N4 — CID 158368391

About 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole

5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole (PubChem CID 158368391) has the molecular formula C36H32F4N4 and a molecular weight of 596.67 g/mol. Its IUPAC name is 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole.

Molecular Properties

• Compound Name: 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole
• PubChem CID: 158368391
• Molecular Formula: C36H32F4N4
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.26
• IUPAC Name: 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole
• SMILES: FC1(F)c2cc(C3=CN=C([C@@H]4CC5(CC5)CN4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)cc2C1(F)F
• InChI: InChI=1S/C36H32F4N4/c37-35(38)27-13-21(20-5-8-29-23(12-20)15-32(44-29)30-2-1-11-41-30)3-6-25(27)26-7-4-22(14-28(26)36(35,39)40)24-16-31(42-18-24)33-17-34(9-10-34)19-43-33/h3-8,12-14,18,30,33,41,43H,1-2,9-11,15-17,19H2/t30-,33-/m0/s1
• InChIKey: GUHPQGRSQNLFMV-DITALETJSA-N
• XLogP: 7.93
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole?

The IUPAC name of 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole (CID 158368391) is 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole.

What is the SMILES notation for 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole?

The canonical SMILES for 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole is FC1(F)c2cc(C3=CN=C([C@@H]4CC5(CC5)CN4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@@H]3CCCN3)=N4)cc2C1(F)F.

What is the InChIKey of 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole?

The InChIKey is GUHPQGRSQNLFMV-DITALETJSA-N. The full InChI is InChI=1S/C36H32F4N4/c37-35(38)27-13-21(20-5-8-29-23(12-20)15-32(44-29)30-2-1-11-41-30)3-6-25(27)26-7-4-22(14-28(26)36(35,39)40)24-16-31(42-18-24)33-17-34(9-10-34)19-43-33/h3-8,12-14,18,30,33,41,43H,1-2,9-11,15-17,19H2/t30-,33-/m0/s1.

What are the key properties of 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole?

5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole has a molecular weight of 596.67 g/mol, XLogP of 7.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9,10,10-tetrafluorophenanthren-2-yl]-2-[(2S)-pyrrolidin-2-yl]-3H-indole is sourced from PubChem (CID 158368391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).