1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone

C28H30F3NO6 — CID 58183193

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone
SMILESCC(C)(CCO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C28H30F3NO6/c1-26(2,7-8-33)24-10-17-9-16(20(29)13-21(17)32(24)14-19(35)15-34)11-25(36)27(5-6-27)18-3-4-22-23(12-18)38-28(30,31)37-22/h3-4,9-10,12-13,19,33-35H,5-8,11,14-15H2,1-2H3/t19-/m1/s1
InChIKeyDPUBCSJFJUUKCI-LJQANCHMSA-N
MW533.54 g/mol
LogP3.96
Rot. Bonds10

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-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]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone (PubChem CID 58183193) 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-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone
PubChem CID58183193
Molecular FormulaC28H30F3NO6
Molecular Weight533.54 g/mol
Exact Mass533.20
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone
SMILESCC(C)(CCO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIInChI=1S/C28H30F3NO6/c1-26(2,7-8-33)24-10-17-9-16(20(29)13-21(17)32(24)14-19(35)15-34)11-25(36)27(5-6-27)18-3-4-22-23(12-18)38-28(30,31)37-22/h3-4,9-10,12-13,19,33-35H,5-8,11,14-15H2,1-2H3/t19-/m1/s1
InChIKeyDPUBCSJFJUUKCI-LJQANCHMSA-N
XLogP3.96
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone with MolForge

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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-(4-hydroxy-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]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone (CID 58183193) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(4-hydroxy-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]-6-fluoro-2-(4-hydroxy-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]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone is CC(C)(CCO)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-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone?
The InChIKey is DPUBCSJFJUUKCI-LJQANCHMSA-N. The full InChI is InChI=1S/C28H30F3NO6/c1-26(2,7-8-33)24-10-17-9-16(20(29)13-21(17)32(24)14-19(35)15-34)11-25(36)27(5-6-27)18-3-4-22-23(12-18)38-28(30,31)37-22/h3-4,9-10,12-13,19,33-35H,5-8,11,14-15H2,1-2H3/t19-/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-(4-hydroxy-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]-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone has a molecular weight of 533.54 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]ethanone is sourced from PubChem (CID 58183193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).