2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C140H150F15N5O25 — CID 161013050

IUPAC2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILES[2H]C([2H])(C)C(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO.[2H]C([2H])(O)[C@H](O)Cn1c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.[2H]C([2H])([2H])C(C)(CC)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO.[2H]C([2H])([2H])C(C)(c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO)C([2H])([2H])C.[2H][C@@](O)(CO)Cn1c(C(C)(C)CC)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/5C28H30F3NO5/c5*1-4-26(2,3)24-10-17-9-16(20(29)13-21(17)32(24)14-19(34)15-33)11-25(35)27(7-8-27)18-5-6-22-23(12-18)37-28(30,31)36-22/h5*5-6,9-10,12-13,19,33-34H,4,7-8,11,14-15H2,1-3H3/t5*19-/m10000/s1/i2D3,4D2,15D2;2D3,4D2,19D;4D2,19D;2D3,19D;19D/t2*19-,26?;m;19-,26?;m
InChIKeyTXJKLISSBUSLBU-AGOMSADJSA-N
MW2608.85 g/mol
LogP24.93
Rot. Bonds48

About 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 161013050) has the molecular formula C140H150F15N5O25 and a molecular weight of 2608.85 g/mol. Its IUPAC name is 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID161013050
Molecular FormulaC140H150F15N5O25
Molecular Weight2608.85 g/mol
Exact Mass2607.17
IUPAC Name2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILES[2H]C([2H])(C)C(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO.[2H]C([2H])(O)[C@H](O)Cn1c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.[2H]C([2H])([2H])C(C)(CC)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO.[2H]C([2H])([2H])C(C)(c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO)C([2H])([2H])C.[2H][C@@](O)(CO)Cn1c(C(C)(C)CC)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/5C28H30F3NO5/c5*1-4-26(2,3)24-10-17-9-16(20(29)13-21(17)32(24)14-19(34)15-33)11-25(35)27(7-8-27)18-5-6-22-23(12-18)37-28(30,31)36-22/h5*5-6,9-10,12-13,19,33-34H,4,7-8,11,14-15H2,1-3H3/t5*19-/m10000/s1/i2D3,4D2,15D2;2D3,4D2,19D;4D2,19D;2D3,19D;19D/t2*19-,26?;m;19-,26?;m
InChIKeyTXJKLISSBUSLBU-AGOMSADJSA-N
XLogP24.93
TPSA404.60 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms185
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002608.85
LogP ≤ 524.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 161013050) is 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is [2H]C([2H])(C)C(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO.[2H]C([2H])(O)[C@H](O)Cn1c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.[2H]C([2H])([2H])C(C)(CC)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO.[2H]C([2H])([2H])C(C)(c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@]([2H])(O)CO)C([2H])([2H])C.[2H][C@@](O)(CO)Cn1c(C(C)(C)CC)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.
What is the InChIKey of 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is TXJKLISSBUSLBU-AGOMSADJSA-N. The full InChI is InChI=1S/5C28H30F3NO5/c5*1-4-26(2,3)24-10-17-9-16(20(29)13-21(17)32(24)14-19(34)15-33)11-25(35)27(7-8-27)18-5-6-22-23(12-18)37-28(30,31)36-22/h5*5-6,9-10,12-13,19,33-34H,4,7-8,11,14-15H2,1-3H3/t5*19-/m10000/s1/i2D3,4D2,15D2;2D3,4D2,19D;4D2,19D;2D3,19D;19D/t2*19-,26?;m;19-,26?;m.
What are the key properties of 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 2608.85 g/mol, XLogP of 24.93, 48 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 161013050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).