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

C28H30F3NO5 — CID 58478625

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone (PubChem CID 58478625) has the molecular formula C28H30F3NO5 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone
• PubChem CID: 58478625
• Molecular Formula: C28H30F3NO5
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone
• SMILES: CCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@H](O)CO
• 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
• InChIKey: WXRBGOUMKCOVDC-IBGZPJMESA-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	517.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone (CID 58478625) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone.

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

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone is CCC(C)(C)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-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone?

The InChIKey is WXRBGOUMKCOVDC-IBGZPJMESA-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.

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone has a molecular weight of 517.54 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 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2S)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylbutan-2-yl)indol-5-yl]ethanone is sourced from PubChem (CID 58478625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).