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

C26H26F3NO4 — CID 58183159

IUPAC2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)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)cc2n1CCO
InChIInChI=1S/C26H26F3NO4/c1-24(2,3)22-11-16-10-15(18(27)14-19(16)30(22)8-9-31)12-23(32)25(6-7-25)17-4-5-20-21(13-17)34-26(28,29)33-20/h4-5,10-11,13-14,31H,6-9,12H2,1-3H3
InChIKeyRLZCDQCTIGZUKN-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.24
Rot. Bonds6

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

2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58183159) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)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-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58183159
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)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)cc2n1CCO
InChIInChI=1S/C26H26F3NO4/c1-24(2,3)22-11-16-10-15(18(27)14-19(16)30(22)8-9-31)12-23(32)25(6-7-25)17-4-5-20-21(13-17)34-26(28,29)33-20/h4-5,10-11,13-14,31H,6-9,12H2,1-3H3
InChIKeyRLZCDQCTIGZUKN-UHFFFAOYSA-N
XLogP5.24
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.24
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)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-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58183159) is 2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)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)cc2n1CCO.
What is the InChIKey of 2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is RLZCDQCTIGZUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-24(2,3)22-11-16-10-15(18(27)14-19(16)30(22)8-9-31)12-23(32)25(6-7-25)17-4-5-20-21(13-17)34-26(28,29)33-20/h4-5,10-11,13-14,31H,6-9,12H2,1-3H3.
What are the key properties of 2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[2-tert-butyl-6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 473.49 g/mol, XLogP of 5.24, 6 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-(2-hydroxyethyl)indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58183159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).