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

C26H28FNO4 — CID 58183203

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCO
InChIInChI=1S/C26H28FNO4/c1-25(2,3)23-11-17-10-16(19(27)14-20(17)28(23)8-9-29)12-24(30)26(6-7-26)18-4-5-21-22(13-18)32-15-31-21/h4-5,10-11,13-14,29H,6-9,12,15H2,1-3H3
InChIKeyHFRNDGUEEHESDM-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.64
Rot. Bonds6

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone (PubChem CID 58183203) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone
PubChem CID58183203
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCO
InChIInChI=1S/C26H28FNO4/c1-25(2,3)23-11-17-10-16(19(27)14-20(17)28(23)8-9-29)12-24(30)26(6-7-26)18-4-5-21-22(13-18)32-15-31-21/h4-5,10-11,13-14,29H,6-9,12,15H2,1-3H3
InChIKeyHFRNDGUEEHESDM-UHFFFAOYSA-N
XLogP4.64
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(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
(E)-1-(3,4-dimethoxyphenyl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 7947768
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
(E)-1-(1,3-benzodioxol-5-yl)-3-(9-ethylcarbazol-3-yl)prop-2-en-1-one
CID 7947675
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 11748746
(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 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone (CID 58183203) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2n1CCO.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone?
The InChIKey is HFRNDGUEEHESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-25(2,3)23-11-17-10-16(19(27)14-20(17)28(23)8-9-29)12-24(30)26(6-7-26)18-4-5-21-22(13-18)32-15-31-21/h4-5,10-11,13-14,29H,6-9,12,15H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone has a molecular weight of 437.51 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]ethanone is sourced from PubChem (CID 58183203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).