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

C28H29F2NO6 — CID 161050463

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

3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one (PubChem CID 161050463) has the molecular formula C28H29F2NO6 and a molecular weight of 513.54 g/mol. Its IUPAC name is 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one
• PubChem CID: 161050463
• Molecular Formula: C28H29F2NO6
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.20
• IUPAC Name: 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one
• SMILES: CC(=O)C(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO
• InChI: InChI=1S/C28H29F2NO6/c1-16(33)26(2,3)24-12-18-10-17(4-6-21(18)31(24)14-20(34)15-32)11-25(35)27(8-9-27)19-5-7-22-23(13-19)37-28(29,30)36-22/h4-7,10,12-13,20,32,34H,8-9,11,14-15H2,1-3H3/t20-/m1/s1
• InChIKey: IFYMBTRSJYERLQ-HXUWFJFHSA-N
• XLogP: 4.03
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one?

The IUPAC name of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one (CID 161050463) is 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one.

What is the SMILES notation for 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one?

The canonical SMILES for 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one is CC(=O)C(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1C[C@@H](O)CO.

What is the InChIKey of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one?

The InChIKey is IFYMBTRSJYERLQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F2NO6/c1-16(33)26(2,3)24-12-18-10-17(4-6-21(18)31(24)14-20(34)15-32)11-25(35)27(8-9-27)19-5-7-22-23(13-19)37-28(29,30)36-22/h4-7,10,12-13,20,32,34H,8-9,11,14-15H2,1-3H3/t20-/m1/s1.

What are the key properties of 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one?

3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one has a molecular weight of 513.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-1-[(2R)-2,3-dihydroxypropyl]indol-2-yl]-3-methylbutan-2-one is sourced from PubChem (CID 161050463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).