2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C28H30F3NO5 — CID 159009525

About 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-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-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 159009525) has the molecular formula C28H30F3NO5 and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 159009525
• Molecular Formula: C28H30F3NO5
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-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)Cc3cc4cc(C(C)(CC)C([2H])([2H])[2H])n(C[C@]([2H])(O)CO)c4cc3F)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-/m0/s1/i2D3,5D,6D,12D,19D/t19-,26?
• InChIKey: WXRBGOUMKCOVDC-NZODFFOWSA-N
• XLogP: 4.99
• TPSA: 80.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 159009525) is 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-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-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The canonical SMILES for 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-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)Cc3cc4cc(C(C)(CC)C([2H])([2H])[2H])n(C[C@]([2H])(O)CO)c4cc3F)CC2)c([2H])c2c1OC(F)(F)O2.

What is the InChIKey of 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The InChIKey is WXRBGOUMKCOVDC-NZODFFOWSA-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-/m0/s1/i2D3,5D,6D,12D,19D/t19-,26?.

What are the key properties of 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-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-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 524.59 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-deuterio-2,3-dihydroxypropyl]-6-fluoro-2-(1,1,1-trideuterio-2-methylbutan-2-yl)indol-5-yl]-1-[1-(4,6,7-trideuterio-2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 159009525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).