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

C42H42F2N4O2 — CID 148786948

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

tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 148786948) has the molecular formula C42H42F2N4O2 and a molecular weight of 672.82 g/mol. Its IUPAC name is tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• PubChem CID: 148786948
• Molecular Formula: C42H42F2N4O2
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.33
• IUPAC Name: tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@H]4N[C@@H]6CC[C@H]4C6)=N5)ccc2-3)C1
• InChI: InChI=1S/C42H42F2N4O2/c1-40(2,3)50-39(49)48-22-41(12-13-41)20-37(48)35-19-28(21-45-35)25-6-10-31-30-9-5-24(16-32(30)42(43,44)33(31)17-25)23-7-11-34-27(14-23)18-36(47-34)38-26-4-8-29(15-26)46-38/h5-7,9-11,14,16-17,21,26,29,37-38,46H,4,8,12-13,15,18-20,22H2,1-3H3/t26-,29+,37?,38-/m0/s1
• InChIKey: OLKNKOUOKIWHFN-BXKXQNQKSA-N
• XLogP: 9.22
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 148786948) is tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

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

The canonical SMILES for tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2)CC1C1=NC=C(c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5c(c4)CC([C@H]4N[C@@H]6CC[C@H]4C6)=N5)ccc2-3)C1.

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

The InChIKey is OLKNKOUOKIWHFN-BXKXQNQKSA-N. The full InChI is InChI=1S/C42H42F2N4O2/c1-40(2,3)50-39(49)48-22-41(12-13-41)20-37(48)35-19-28(21-45-35)25-6-10-31-30-9-5-24(16-32(30)42(43,44)33(31)17-25)23-7-11-34-27(14-23)18-36(47-34)38-26-4-8-29(15-26)46-38/h5-7,9-11,14,16-17,21,26,29,37-38,46H,4,8,12-13,15,18-20,22H2,1-3H3/t26-,29+,37?,38-/m0/s1.

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

tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 672.82 g/mol, XLogP of 9.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[7-[2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indol-5-yl]-9,9-difluorofluoren-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 148786948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).