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

C38H35F2N3 — CID 159513828

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

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole (PubChem CID 159513828) has the molecular formula C38H35F2N3 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole.

Molecular Properties

• Compound Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole
• PubChem CID: 159513828
• Molecular Formula: C38H35F2N3
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.28
• IUPAC Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole
• SMILES: FC1(F)c2cc(C3=CN=C(C4CCC5(CC5)C4)C3)ccc2-c2ccc(-c3ccc4c(c3)CC([C@H]3N[C@@H]5CC[C@H]3C5)=N4)cc21
• InChI: InChI=1S/C38H35F2N3/c39-38(40)31-15-22(21-4-8-33-26(13-21)17-35(43-33)36-24-1-5-28(14-24)42-36)2-6-29(31)30-7-3-23(16-32(30)38)27-18-34(41-20-27)25-9-10-37(19-25)11-12-37/h2-4,6-8,13,15-16,20,24-25,28,36,42H,1,5,9-12,14,17-19H2/t24-,25?,28+,36-/m0/s1
• InChIKey: LJCBWICALRGEDT-ILGWQSNJSA-N
• XLogP: 9.01
• TPSA: 36.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole (CID 159513828) is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole.

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

The canonical SMILES for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole is FC1(F)c2cc(C3=CN=C(C4CCC5(CC5)C4)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-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole?

The InChIKey is LJCBWICALRGEDT-ILGWQSNJSA-N. The full InChI is InChI=1S/C38H35F2N3/c39-38(40)31-15-22(21-4-8-33-26(13-21)17-35(43-33)36-24-1-5-28(14-24)42-36)2-6-29(31)30-7-3-23(16-32(30)38)27-18-34(41-20-27)25-9-10-37(19-25)11-12-37/h2-4,6-8,13,15-16,20,24-25,28,36,42H,1,5,9-12,14,17-19H2/t24-,25?,28+,36-/m0/s1.

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

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole has a molecular weight of 571.72 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-[9,9-difluoro-7-(2-spiro[2.4]heptan-6-yl-3H-pyrrol-4-yl)fluoren-2-yl]-3H-indole is sourced from PubChem (CID 159513828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).