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

C29H32F3NO5 — CID 58201792

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone (PubChem CID 58201792) has the molecular formula C29H32F3NO5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone
• PubChem CID: 58201792
• Molecular Formula: C29H32F3NO5
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone
• SMILES: CCCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
• InChI: InChI=1S/C29H32F3NO5/c1-4-7-27(2,3)25-11-18-10-17(21(30)14-22(18)33(25)15-20(35)16-34)12-26(36)28(8-9-28)19-5-6-23-24(13-19)38-29(31,32)37-23/h5-6,10-11,13-14,20,34-35H,4,7-9,12,15-16H2,1-3H3/t20-/m1/s1
• InChIKey: YYQOEKTZOBOBBP-HXUWFJFHSA-N
• XLogP: 5.38
• TPSA: 80.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	5.38
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-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone?

The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone (CID 58201792) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-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-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone?

The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone is CCCC(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-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone?

The InChIKey is YYQOEKTZOBOBBP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H32F3NO5/c1-4-7-27(2,3)25-11-18-10-17(21(30)14-22(18)33(25)15-20(35)16-34)12-26(36)28(8-9-28)19-5-6-23-24(13-19)38-29(31,32)37-23/h5-6,10-11,13-14,20,34-35H,4,7-9,12,15-16H2,1-3H3/t20-/m1/s1.

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone has a molecular weight of 531.57 g/mol, XLogP of 5.38, 10 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-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(2-methylpentan-2-yl)indol-5-yl]ethanone is sourced from PubChem (CID 58201792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).