1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone

C31H36F3NO8 — CID 58183284

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone (PubChem CID 58183284) has the molecular formula C31H36F3NO8 and a molecular weight of 607.62 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone
• PubChem CID: 58183284
• Molecular Formula: C31H36F3NO8
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.24
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone
• SMILES: CC(C)(CCOC[C@@H](O)CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
• InChI: InChI=1S/C31H36F3NO8/c1-29(2,7-8-41-17-22(39)16-37)27-10-19-9-18(23(32)13-24(19)35(27)14-21(38)15-36)11-28(40)30(5-6-30)20-3-4-25-26(12-20)43-31(33,34)42-25/h3-4,9-10,12-13,21-22,36-39H,5-8,11,14-17H2,1-2H3/t21-,22+/m1/s1
• InChIKey: CPPJWLLYWPAJJK-YADHBBJMSA-N
• XLogP: 3.34
• TPSA: 130.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone (CID 58183284) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone.

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

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone is CC(C)(CCOC[C@@H](O)CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO.

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

The InChIKey is CPPJWLLYWPAJJK-YADHBBJMSA-N. The full InChI is InChI=1S/C31H36F3NO8/c1-29(2,7-8-41-17-22(39)16-37)27-10-19-9-18(23(32)13-24(19)35(27)14-21(38)15-36)11-28(40)30(5-6-30)20-3-4-25-26(12-20)43-31(33,34)42-25/h3-4,9-10,12-13,21-22,36-39H,5-8,11,14-17H2,1-2H3/t21-,22+/m1/s1.

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone has a molecular weight of 607.62 g/mol, XLogP of 3.34, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]ethanone is sourced from PubChem (CID 58183284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).