2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C28H30F3NO5 — CID 158059565

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

2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 158059565) has the molecular formula C28H30F3NO5 and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 158059565
• Molecular Formula: C28H30F3NO5
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.27
• IUPAC Name: 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• SMILES: [2H]c1c([2H])c(C2(C(=O)Cc3c(F)c([2H])c4c(c3[2H])c([2H])c(C(C)(C)C([2H])([2H])C)n4C[C@@H](O)C([2H])([2H])O)CC2)c([2H])c2c1OC(F)(F)O2
• InChI: InChI=1S/C28H30F3NO5/c1-4-26(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/h5-6,9-10,12-13,19,33-34H,4,7-8,11,14-15H2,1-3H3/t19-/m1/s1/i4D2,5D,6D,9D,10D,12D,13D,15D2
• InChIKey: WXRBGOUMKCOVDC-VHUBBMSGSA-N
• XLogP: 4.99
• TPSA: 80.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The IUPAC name of 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 158059565) is 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

What is the SMILES notation for 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The canonical SMILES for 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is [2H]c1c([2H])c(C2(C(=O)Cc3c(F)c([2H])c4c(c3[2H])c([2H])c(C(C)(C)C([2H])([2H])C)n4C[C@@H](O)C([2H])([2H])O)CC2)c([2H])c2c1OC(F)(F)O2.

What is the InChIKey of 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The InChIKey is WXRBGOUMKCOVDC-VHUBBMSGSA-N. The full InChI is InChI=1S/C28H30F3NO5/c1-4-26(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/h5-6,9-10,12-13,19,33-34H,4,7-8,11,14-15H2,1-3H3/t19-/m1/s1/i4D2,5D,6D,9D,10D,12D,13D,15D2.

What are the key properties of 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 527.61 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4,7-trideuterio-1-[(2R)-3,3-dideuterio-2,3-dihydroxypropyl]-2-(3,3-dideuterio-2-methylbutan-2-yl)-6-fluoroindol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 158059565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).