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

C24H22F3NO3 — CID 58183172

IUPAC2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C24H22F3NO3/c1-22(2,3)20-9-14-8-13(16(25)12-17(14)28-20)10-21(29)23(6-7-23)15-4-5-18-19(11-15)31-24(26,27)30-18/h4-5,8-9,11-12,28H,6-7,10H2,1-3H3
InChIKeyYAUITMVWXHZAAJ-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.77
Rot. Bonds4

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

2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58183172) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58183172
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C24H22F3NO3/c1-22(2,3)20-9-14-8-13(16(25)12-17(14)28-20)10-21(29)23(6-7-23)15-4-5-18-19(11-15)31-24(26,27)30-18/h4-5,8-9,11-12,28H,6-7,10H2,1-3H3
InChIKeyYAUITMVWXHZAAJ-UHFFFAOYSA-N
XLogP5.77
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
CID 71699544
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
N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199866
2-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium
CID 46199870
1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(6-fluoro-1,1-dimethyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-7-yl)cyclopropanecarboxamide
CID 59129480
N-[2-tert-butyl-1-[2-(dimethylamino)ethyl]-6-fluoroindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 89681959
N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 3245398
2-(1,3-benzodioxol-5-yl)-N-[2-(9H-carbazol-1-yl)phenyl]acetamide
CID 145968535
N-[2-(9H-carbazol-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 145987959
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
ethyl 2-(9H-carbazol-3-yl)-4,4-difluoro-2-(7-methoxynaphthalen-1-yl)butanoate
CID 176437979
ethyl 2-(9H-carbazol-3-yl)-4,4-difluoro-2-(4-methoxyphenyl)butanoate
CID 176437980

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58183172) is 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2[nH]1.
What is the InChIKey of 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is YAUITMVWXHZAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-22(2,3)20-9-14-8-13(16(25)12-17(14)28-20)10-21(29)23(6-7-23)15-4-5-18-19(11-15)31-24(26,27)30-18/h4-5,8-9,11-12,28H,6-7,10H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 429.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58183172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).