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

C140H150F15N5O25 — CID 161013107

IUPAC2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILES[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C)C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C)CC)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(CC)C([2H])([2H])[2H])cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C1([2H])C([2H])([2H])C1(C(=O)Cc1cc2cc(C(C)(C)CC)n(C([2H])([2H])[C@]([2H])(O)CO)c2cc1F)c1ccc2c(c1)OC(F)(F)O2
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-/m11110/s1/i2D3,4D2,7D2,8D2,14D2,15D2;4D2,7D2,8D2,14D2,15D2;2D3,7D2,8D2,14D2,15D2;7D2,8D2,14D2,15D2;7D2,8D2,14D2,19D/t19-,26?;m;19-,26?;2m
InChIKeyTXJKLISSBUSLBU-ONMUOHQFSA-N
MW2637.02 g/mol
LogP24.93
Rot. Bonds47

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

2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 161013107) has the molecular formula C140H150F15N5O25 and a molecular weight of 2637.02 g/mol. Its IUPAC name is 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID161013107
Molecular FormulaC140H150F15N5O25
Molecular Weight2637.02 g/mol
Exact Mass2635.35
IUPAC Name2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILES[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C)C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C)CC)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(CC)C([2H])([2H])[2H])cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C1([2H])C([2H])([2H])C1(C(=O)Cc1cc2cc(C(C)(C)CC)n(C([2H])([2H])[C@]([2H])(O)CO)c2cc1F)c1ccc2c(c1)OC(F)(F)O2
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-/m11110/s1/i2D3,4D2,7D2,8D2,14D2,15D2;4D2,7D2,8D2,14D2,15D2;2D3,7D2,8D2,14D2,15D2;7D2,8D2,14D2,15D2;7D2,8D2,14D2,19D/t19-,26?;m;19-,26?;2m
InChIKeyTXJKLISSBUSLBU-ONMUOHQFSA-N
XLogP24.93
TPSA404.60 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds47
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002637.02
LogP ≤ 524.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-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-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 161013107) is 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is [2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C)C([2H])([2H])C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(C)CC)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C([2H])(O)[C@H](O)C([2H])([2H])n1c(C(C)(CC)C([2H])([2H])[2H])cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)C([2H])([2H])C3([2H])[2H])c(F)cc21.[2H]C1([2H])C([2H])([2H])C1(C(=O)Cc1cc2cc(C(C)(C)CC)n(C([2H])([2H])[C@]([2H])(O)CO)c2cc1F)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is TXJKLISSBUSLBU-ONMUOHQFSA-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-/m11110/s1/i2D3,4D2,7D2,8D2,14D2,15D2;4D2,7D2,8D2,14D2,15D2;2D3,7D2,8D2,14D2,15D2;7D2,8D2,14D2,15D2;7D2,8D2,14D2,19D/t19-,26?;m;19-,26?;2m.
What are the key properties of 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 2637.02 g/mol, XLogP of 24.93, 47 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(2-methylbutan-2-yl)-1-[(2S)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone;2-[6-fluoro-1-[(2R)-1,1,3,3-tetradeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 161013107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).