2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole

C37H34F2N4 — CID 161153476

About 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole (PubChem CID 161153476) has the molecular formula C37H34F2N4 and a molecular weight of 572.70 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole.

Molecular Properties

• Compound Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole
• PubChem CID: 161153476
• Molecular Formula: C37H34F2N4
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.28
• IUPAC Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole
• SMILES: FC1(F)c2cc(C3=CN=C([C@@H]4CC5(CC5)CN4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@H]3N[C@@H]5CC[C@H]3C5)=N4)cc21
• InChI: InChI=1S/C37H34F2N4/c38-37(39)29-13-21(20-4-8-31-24(11-20)15-33(43-31)35-23-1-5-26(12-23)42-35)2-6-27(29)28-7-3-22(14-30(28)37)25-16-32(40-18-25)34-17-36(9-10-36)19-41-34/h2-4,6-8,11,13-14,18,23,26,34-35,41-42H,1,5,9-10,12,15-17,19H2/t23-,26+,34-,35-/m0/s1
• InChIKey: UIIIBFXIPNXALL-BFYSJHDLSA-N
• XLogP: 7.57
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole?

The IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole (CID 161153476) is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole.

What is the SMILES notation for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole?

The canonical SMILES for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole is FC1(F)c2cc(C3=CN=C([C@@H]4CC5(CC5)CN4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@H]3N[C@@H]5CC[C@H]3C5)=N4)cc21.

What is the InChIKey of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole?

The InChIKey is UIIIBFXIPNXALL-BFYSJHDLSA-N. The full InChI is InChI=1S/C37H34F2N4/c38-37(39)29-13-21(20-4-8-31-24(11-20)15-33(43-31)35-23-1-5-26(12-23)42-35)2-6-27(29)28-7-3-22(14-30(28)37)25-16-32(40-18-25)34-17-36(9-10-36)19-41-34/h2-4,6-8,11,13-14,18,23,26,34-35,41-42H,1,5,9-10,12,15-17,19H2/t23-,26+,34-,35-/m0/s1.

What are the key properties of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole?

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole has a molecular weight of 572.70 g/mol, XLogP of 7.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole is sourced from PubChem (CID 161153476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).