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

C39H40F2N4 — CID 160722503

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

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane (PubChem CID 160722503) has the molecular formula C39H40F2N4 and a molecular weight of 602.77 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane.

Molecular Properties

• Compound Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane
• PubChem CID: 160722503
• Molecular Formula: C39H40F2N4
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.32
• IUPAC Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane
• SMILES: Cc1ccc2c(c1)C(F)(F)c1cc(C3=CN=C(C4CC5(CC5)CN4)C3)ccc1-2.Cc1ccc2c(c1)CC([C@H]1N[C@@H]3CC[C@H]1C3)=N2
• InChI: InChI=1S/C24H22F2N2.C15H18N2/c1-14-2-4-17-18-5-3-15(9-20(18)24(25,26)19(17)8-14)16-10-21(27-12-16)22-11-23(6-7-23)13-28-22;1-9-2-5-13-11(6-9)8-14(17-13)15-10-3-4-12(7-10)16-15/h2-5,8-9,12,22,28H,6-7,10-11,13H2,1H3;2,5-6,10,12,15-16H,3-4,7-8H2,1H3/t;10-,12+,15-/m.0/s1
• InChIKey: RTGZRERNZYNTGA-RYQGIYPKSA-N
• XLogP: 8.21
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	8.21
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-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane?

The IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane (CID 160722503) is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane.

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

The canonical SMILES for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane is Cc1ccc2c(c1)C(F)(F)c1cc(C3=CN=C(C4CC5(CC5)CN4)C3)ccc1-2.Cc1ccc2c(c1)CC([C@H]1N[C@@H]3CC[C@H]1C3)=N2.

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

The InChIKey is RTGZRERNZYNTGA-RYQGIYPKSA-N. The full InChI is InChI=1S/C24H22F2N2.C15H18N2/c1-14-2-4-17-18-5-3-15(9-20(18)24(25,26)19(17)8-14)16-10-21(27-12-16)22-11-23(6-7-23)13-28-22;1-9-2-5-13-11(6-9)8-14(17-13)15-10-3-4-12(7-10)16-15/h2-5,8-9,12,22,28H,6-7,10-11,13H2,1H3;2,5-6,10,12,15-16H,3-4,7-8H2,1H3/t;10-,12+,15-/m.0/s1.

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

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane has a molecular weight of 602.77 g/mol, XLogP of 8.21, 3 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-methyl-3H-indole;6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 160722503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).