1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone

C26H26F3NO3 — CID 58183283

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone (PubChem CID 58183283) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone
• PubChem CID: 58183283
• Molecular Formula: C26H26F3NO3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone
• SMILES: CCCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
• InChI: InChI=1S/C26H26F3NO3/c1-4-7-24(2,3)22-11-16-10-15(18(27)14-19(16)30-22)12-23(31)25(8-9-25)17-5-6-20-21(13-17)33-26(28,29)32-20/h5-6,10-11,13-14,30H,4,7-9,12H2,1-3H3
• InChIKey: UWKLWQCZURBZQF-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone (CID 58183283) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone.

What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone is CCCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1.

What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone?

The InChIKey is UWKLWQCZURBZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-4-7-24(2,3)22-11-16-10-15(18(27)14-19(16)30-22)12-23(31)25(8-9-25)17-5-6-20-21(13-17)33-26(28,29)32-20/h5-6,10-11,13-14,30H,4,7-9,12H2,1-3H3.

What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone has a molecular weight of 457.49 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(2-methylpentan-2-yl)-1H-indol-5-yl]ethanone is sourced from PubChem (CID 58183283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).