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

C28H31F2NO5 — CID 58183272

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

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone (PubChem CID 58183272) has the molecular formula C28H31F2NO5 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone
• PubChem CID: 58183272
• Molecular Formula: C28H31F2NO5
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.22
• IUPAC Name: 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone
• SMILES: CCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO
• InChI: InChI=1S/C28H31F2NO5/c1-4-26(2,3)24-13-18-11-17(5-7-21(18)31(24)15-20(33)16-32)12-25(34)27(9-10-27)19-6-8-22-23(14-19)36-28(29,30)35-22/h5-8,11,13-14,20,32-33H,4,9-10,12,15-16H2,1-3H3/t20-/m1/s1
• InChIKey: QQMAIIBUJNQXEG-HXUWFJFHSA-N
• XLogP: 4.85
• TPSA: 80.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	4.85
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]-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-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone (CID 58183272) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone is CCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[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]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone?

The InChIKey is QQMAIIBUJNQXEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31F2NO5/c1-4-26(2,3)24-13-18-11-17(5-7-21(18)31(24)15-20(33)16-32)12-25(34)27(9-10-27)19-6-8-22-23(14-19)36-28(29,30)35-22/h5-8,11,13-14,20,32-33H,4,9-10,12,15-16H2,1-3H3/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]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone?

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone has a molecular weight of 499.55 g/mol, XLogP of 4.85, 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-[(2R)-2,3-dihydroxypropyl]-2-(2-methylbutan-2-yl)indol-5-yl]ethanone is sourced from PubChem (CID 58183272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).