2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole

C37H36F2N4 — CID 157256605

IUPAC2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole
SMILESF[C@@H]1CN[C@H](C2=NC=C(c3ccc(-c4ccc(-c5ccc6c(c5)CC([C@@H]5C[C@H](F)CN5)=N6)c5c4C4CCC4C5)cc3)C2)C1
InChIInChI=1S/C37H36F2N4/c38-26-15-34(41-18-26)33-14-25(17-40-33)20-1-3-21(4-2-20)29-9-8-28(31-12-23-5-7-30(23)37(29)31)22-6-10-32-24(11-22)13-36(43-32)35-16-27(39)19-42-35/h1-4,6,8-11,17,23,26-27,30,34-35,41-42H,5,7,12-16,18-19H2/t23?,26-,27-,30?,34-,35-/m0/s1
InChIKeyVEBNGQDUALFVIV-NVRVAOSJSA-N
MW574.72 g/mol
LogP7.28
Rot. Bonds5

About 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole

2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole (PubChem CID 157256605) has the molecular formula C37H36F2N4 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole.

Molecular Properties

Compound Name2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole
PubChem CID157256605
Molecular FormulaC37H36F2N4
Molecular Weight574.72 g/mol
Exact Mass574.29
IUPAC Name2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole
SMILESF[C@@H]1CN[C@H](C2=NC=C(c3ccc(-c4ccc(-c5ccc6c(c5)CC([C@@H]5C[C@H](F)CN5)=N6)c5c4C4CCC4C5)cc3)C2)C1
InChIInChI=1S/C37H36F2N4/c38-26-15-34(41-18-26)33-14-25(17-40-33)20-1-3-21(4-2-20)29-9-8-28(31-12-23-5-7-30(23)37(29)31)22-6-10-32-24(11-22)13-36(43-32)35-16-27(39)19-42-35/h1-4,6,8-11,17,23,26-27,30,34-35,41-42H,5,7,12-16,18-19H2/t23?,26-,27-,30?,34-,35-/m0/s1
InChIKeyVEBNGQDUALFVIV-NVRVAOSJSA-N
XLogP7.28
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole with MolForge

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Related Compounds

5-[9,9-difluoro-7-[2-(5-methyl-5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]fluoren-2-yl]-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole
CID 149494847
2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole
CID 152917039
2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-5-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-3H-pyrrol-4-yl]-9,9-difluorofluoren-2-yl]-3H-indole;methane
CID 157532801
6-[4-(9,9-difluoro-7-methylfluoren-2-yl)-3H-pyrrol-2-yl]-5-methyl-5-azaspiro[2.4]heptane;5-methyl-2-[(1R,3S,4S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]-3H-indole
CID 158271220
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
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
tert-butyl (2S,4S)-4-fluoro-2-[5-[3-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256606
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
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
2-[(2S)-pyrrolidin-2-yl]-5-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-indol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-4-yl]-3H-indole
CID 158616419
2-[(4S)-4-methylpyrrolidin-2-yl]-5-[7-[4-[2-[(4S)-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-3H-indole
CID 159346950
2-[(2S)-pyrrolidin-2-yl]-5-[4-[7-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-3H-indole
CID 160092757

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole?
The IUPAC name of 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole (CID 157256605) is 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole.
What is the SMILES notation for 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole?
The canonical SMILES for 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole is F[C@@H]1CN[C@H](C2=NC=C(c3ccc(-c4ccc(-c5ccc6c(c5)CC([C@@H]5C[C@H](F)CN5)=N6)c5c4C4CCC4C5)cc3)C2)C1.
What is the InChIKey of 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole?
The InChIKey is VEBNGQDUALFVIV-NVRVAOSJSA-N. The full InChI is InChI=1S/C37H36F2N4/c38-26-15-34(41-18-26)33-14-25(17-40-33)20-1-3-21(4-2-20)29-9-8-28(31-12-23-5-7-30(23)37(29)31)22-6-10-32-24(11-22)13-36(43-32)35-16-27(39)19-42-35/h1-4,6,8-11,17,23,26-27,30,34-35,41-42H,5,7,12-16,18-19H2/t23?,26-,27-,30?,34-,35-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole?
2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole has a molecular weight of 574.72 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-[3-[4-[2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-3H-indole is sourced from PubChem (CID 157256605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).