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

C28H30F3NO4 — CID 58183204

IUPAC2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC[C@H](O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/C28H30F3NO4/c1-5-19(33)15-32-21-14-20(29)16(10-17(21)11-24(32)26(2,3)4)12-25(34)27(8-9-27)18-6-7-22-23(13-18)36-28(30,31)35-22/h6-7,10-11,13-14,19,33H,5,8-9,12,15H2,1-4H3/t19-/m0/s1
InChIKeyKRQNMJQBZBKJGR-IBGZPJMESA-N
MW501.55 g/mol
LogP6.01
Rot. Bonds7

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

2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58183204) has the molecular formula C28H30F3NO4 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58183204
Molecular FormulaC28H30F3NO4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC Name2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
SMILESCC[C@H](O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/C28H30F3NO4/c1-5-19(33)15-32-21-14-20(29)16(10-17(21)11-24(32)26(2,3)4)12-25(34)27(8-9-27)18-6-7-22-23(13-18)36-28(30,31)35-22/h6-7,10-11,13-14,19,33H,5,8-9,12,15H2,1-4H3/t19-/m0/s1
InChIKeyKRQNMJQBZBKJGR-IBGZPJMESA-N
XLogP6.01
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]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
N-(2-tert-butyl-4-cyano-1-(2-hydroxyethyl)-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199645
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
2-[2-Tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl-trimethylazanium
CID 46199870
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
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
(E)-1-(1,3-benzodioxol-5-yl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 7947675
(R)-N-(1-(3-(benzyloxy)-2-hydroxypropyl)-2-(1-(benzyloxy)-2-methylpropan-2-yl)-6-fluoro-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 66662745

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]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-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58183204) is 2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]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-1-[(2S)-2-hydroxybutyl]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-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC[C@H](O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.
What is the InChIKey of 2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is KRQNMJQBZBKJGR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30F3NO4/c1-5-19(33)15-32-21-14-20(29)16(10-17(21)11-24(32)26(2,3)4)12-25(34)27(8-9-27)18-6-7-22-23(13-18)36-28(30,31)35-22/h6-7,10-11,13-14,19,33H,5,8-9,12,15H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 501.55 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58183204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).