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

C28H32FNO4 — CID 58183174

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone
SMILESCC[C@H](O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc21
InChIInChI=1S/C28H32FNO4/c1-5-20(31)15-30-22-14-21(29)17(10-18(22)11-25(30)27(2,3)4)12-26(32)28(8-9-28)19-6-7-23-24(13-19)34-16-33-23/h6-7,10-11,13-14,20,31H,5,8-9,12,15-16H2,1-4H3/t20-/m0/s1
InChIKeyFMCZVQPLJCLDBJ-FQEVSTJZSA-N
MW465.57 g/mol
LogP5.42
Rot. Bonds7

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone (PubChem CID 58183174) has the molecular formula C28H32FNO4 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone
PubChem CID58183174
Molecular FormulaC28H32FNO4
Molecular Weight465.57 g/mol
Exact Mass465.23
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone
SMILESCC[C@H](O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc21
InChIInChI=1S/C28H32FNO4/c1-5-20(31)15-30-22-14-21(29)17(10-18(22)11-25(30)27(2,3)4)12-26(32)28(8-9-28)19-6-7-23-24(13-19)34-16-33-23/h6-7,10-11,13-14,20,31H,5,8-9,12,15-16H2,1-4H3/t20-/m0/s1
InChIKeyFMCZVQPLJCLDBJ-FQEVSTJZSA-N
XLogP5.42
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 55.42
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
3-(1-{3-[butyl(methyl)amino]-2-hydroxypropyl}-1H-indol-3-yl)-1-(3,4-dimethoxyphenyl)-2-propen-1-one
CID 11835300
(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
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
(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
(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
1-[3-[C-(1,3-benzodioxol-5-yl)-N-(1-methylpiperidin-4-yl)carbonimidoyl]-1-ethyl-2-hydroxyindol-5-yl]ethanone
CID 168317461
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-fluoro-1-(2-hydroxyethyl)-2-(4-hydroxy-2-methylbutan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
CID 24762646

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone (CID 58183174) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]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-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone is CC[C@H](O)Cn1c(C(C)(C)C)cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc21.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone?
The InChIKey is FMCZVQPLJCLDBJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32FNO4/c1-5-20(31)15-30-22-14-21(29)17(10-18(22)11-25(30)27(2,3)4)12-26(32)28(8-9-28)19-6-7-23-24(13-19)34-16-33-23/h6-7,10-11,13-14,20,31H,5,8-9,12,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[2-tert-butyl-6-fluoro-1-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone has a molecular weight of 465.57 g/mol, XLogP of 5.42, 7 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-[(2S)-2-hydroxybutyl]indol-5-yl]ethanone is sourced from PubChem (CID 58183174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).