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

C28H30F3NO6 — CID 58183168

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-6-fluoro-1H-indol-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]-6-fluoro-1H-indol-5-yl]ethanone (PubChem CID 58183168) has the molecular formula C28H30F3NO6 and a molecular weight of 533.54 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]-6-fluoro-1H-indol-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]-6-fluoro-1H-indol-5-yl]ethanone
• PubChem CID: 58183168
• Molecular Formula: C28H30F3NO6
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-6-fluoro-1H-indol-5-yl]ethanone
• SMILES: CC(C)(CCOC[C@@H](O)CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
• InChI: InChI=1S/C28H30F3NO6/c1-26(2,7-8-36-15-19(34)14-33)24-10-17-9-16(20(29)13-21(17)32-24)11-25(35)27(5-6-27)18-3-4-22-23(12-18)38-28(30,31)37-22/h3-4,9-10,12-13,19,32-34H,5-8,11,14-15H2,1-2H3/t19-/m0/s1
• InChIKey: ODQUJENDBQZBRP-IBGZPJMESA-N
• XLogP: 4.51
• TPSA: 101.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-6-fluoro-1H-indol-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]-6-fluoro-1H-indol-5-yl]ethanone (CID 58183168) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-6-fluoro-1H-indol-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]-6-fluoro-1H-indol-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]-6-fluoro-1H-indol-5-yl]ethanone is CC(C)(CCOC[C@@H](O)CO)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-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-6-fluoro-1H-indol-5-yl]ethanone?

The InChIKey is ODQUJENDBQZBRP-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30F3NO6/c1-26(2,7-8-36-15-19(34)14-33)24-10-17-9-16(20(29)13-21(17)32-24)11-25(35)27(5-6-27)18-3-4-22-23(12-18)38-28(30,31)37-22/h3-4,9-10,12-13,19,32-34H,5-8,11,14-15H2,1-2H3/t19-/m0/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]-6-fluoro-1H-indol-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]-6-fluoro-1H-indol-5-yl]ethanone has a molecular weight of 533.54 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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]-6-fluoro-1H-indol-5-yl]ethanone is sourced from PubChem (CID 58183168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).