1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone

C140H150F15N5O25 — CID 161013132

IUPAC1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone
SMILES[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)CO.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)CO.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)CC)n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(CC)C([2H])([2H])[2H])n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O
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-/m11111/s1/i4D2,7D2,8D2,9D,10D,13D,14D2,15D2,19D;2D3,7D2,8D2,9D,10D,13D,14D2,15D2,19D;2D3,4D2,7D2,8D2,9D,10D,13D,14D2,19D;7D2,8D2,9D,10D,13D,14D2,15D2,19D;4D2,7D2,8D2,9D,10D,13D,14D2,19D/tm;2*19-,26?;2m
InChIKeyTXJKLISSBUSLBU-VUIUHCIUSA-N
MW2656.13 g/mol
LogP24.93
Rot. Bonds47

About 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone

1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone (PubChem CID 161013132) has the molecular formula C140H150F15N5O25 and a molecular weight of 2656.13 g/mol. Its IUPAC name is 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone
PubChem CID161013132
Molecular FormulaC140H150F15N5O25
Molecular Weight2656.13 g/mol
Exact Mass2654.46
IUPAC Name1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone
SMILES[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)CO.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)CO.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)CC)n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(CC)C([2H])([2H])[2H])n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O
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-/m11111/s1/i4D2,7D2,8D2,9D,10D,13D,14D2,15D2,19D;2D3,7D2,8D2,9D,10D,13D,14D2,15D2,19D;2D3,4D2,7D2,8D2,9D,10D,13D,14D2,19D;7D2,8D2,9D,10D,13D,14D2,15D2,19D;4D2,7D2,8D2,9D,10D,13D,14D2,19D/tm;2*19-,26?;2m
InChIKeyTXJKLISSBUSLBU-VUIUHCIUSA-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 ≤ 5002656.13
LogP ≤ 524.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone?
The IUPAC name of 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone (CID 161013132) is 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone.
What is the SMILES notation for 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone?
The canonical SMILES for 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone is [2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C([2H])([2H])[2H])C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)CO.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)C([2H])([2H])C)n2C([2H])([2H])[C@@]([2H])(O)CO.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(C)CC)n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O.[2H]c1c(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)C([2H])([2H])C2([2H])[2H])c(F)c([2H])c2c1c([2H])c(C(C)(CC)C([2H])([2H])[2H])n2C([2H])([2H])[C@@]([2H])(O)C([2H])([2H])O.
What is the InChIKey of 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone?
The InChIKey is TXJKLISSBUSLBU-VUIUHCIUSA-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-/m11111/s1/i4D2,7D2,8D2,9D,10D,13D,14D2,15D2,19D;2D3,7D2,8D2,9D,10D,13D,14D2,15D2,19D;2D3,4D2,7D2,8D2,9D,10D,13D,14D2,19D;7D2,8D2,9D,10D,13D,14D2,15D2,19D;4D2,7D2,8D2,9D,10D,13D,14D2,19D/tm;2*19-,26?;2m.
What are the key properties of 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone?
1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone has a molecular weight of 2656.13 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 1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoro-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(2-methylbutan-2-yl)-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-1-[(2R)-1,1,2,3,3-pentadeuterio-2,3-dihydroxypropyl]-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]ethanone;1-[2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4,7-trideuterio-6-fluoro-2-(1,1,1,3,3-pentadeuterio-2-methylbutan-2-yl)-1-[(2R)-1,1,2-trideuterio-2,3-dihydroxypropyl]indol-5-yl]ethanone is sourced from PubChem (CID 161013132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).