1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone

C24H22F3NO4 — CID 58183271

IUPAC1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone
SMILESCC(C)(CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C24H22F3NO4/c1-22(2,12-29)20-8-14-7-13(16(25)11-17(14)28-20)9-21(30)23(5-6-23)15-3-4-18-19(10-15)32-24(26,27)31-18/h3-4,7-8,10-11,28-29H,5-6,9,12H2,1-2H3
InChIKeyFMXVAOXQWBTNMR-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.74
Rot. Bonds6

About 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone (PubChem CID 58183271) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone
PubChem CID58183271
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone
SMILESCC(C)(CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C24H22F3NO4/c1-22(2,12-29)20-8-14-7-13(16(25)11-17(14)28-20)9-21(30)23(5-6-23)15-3-4-18-19(10-15)32-24(26,27)31-18/h3-4,7-8,10-11,28-29H,5-6,9,12H2,1-2H3
InChIKeyFMXVAOXQWBTNMR-UHFFFAOYSA-N
XLogP4.74
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone with MolForge

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Related Compounds

1-(2,2-Difluoro-1,3-benzodioxol-5-yl)-N-(1-((2R)-2,3-dihydroxypropyl)-6-fluoro-2-(2-hydroxy-1,1-dimethylethyl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199646
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(1-hydroxy-2-Methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxaMide
CID 46199801
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-(2,3-dihydroxypropyl)-6-fluoro-2-(4-hydroxy-2-methylbutan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199644
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-6-fluoro-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 46199647
(R)-1-(benzo[d][1,3]dioxol-5-yl)-N-(2-tert-butyl-1-(2,3-dihydroxypropyl)-6-fluoro-1H-indol-5-yl)cyclopropanecarboxamide
CID 46199804
N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199866
2-(1,3-benzodioxol-5-yl)-N-[2-(9H-carbazol-1-yl)phenyl]acetamide
CID 145968535
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-[4-[(2S)-2,3-dihydroxypropoxy]-2-methylbutan-2-yl]-1-[(2S)-2,3-dihydroxypropyl]-6-fluoroindol-5-yl]cyclopropane-1-carboxamide
CID 46199494
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]cyclopropane-1-carboxamide
CID 46199648
(R)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(1-((2,2-dimethyl-1,3-dioxolan-4-yl)methyl)-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl)cyclopropanecarboxamide
CID 67044209
ethyl 2-(9H-carbazol-3-yl)-4,4-difluoro-2-(4-methoxyphenyl)butanoate
CID 176437980
1-(1,3-benzodioxol-5-yl)-N-(2-tert-butyl-7-fluoro-1H-indol-5-yl)cyclopropane-1-carboxamide
CID 24762495

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone (CID 58183271) is 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone is CC(C)(CO)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1.
What is the InChIKey of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone?
The InChIKey is FMXVAOXQWBTNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-22(2,12-29)20-8-14-7-13(16(25)11-17(14)28-20)9-21(30)23(5-6-23)15-3-4-18-19(10-15)32-24(26,27)31-18/h3-4,7-8,10-11,28-29H,5-6,9,12H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone?
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone has a molecular weight of 445.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-1H-indol-5-yl]ethanone is sourced from PubChem (CID 58183271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).