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

C28H31F2NO4 — CID 58183160

IUPAC2-[2-tert-butyl-1-[(2R)-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)ccc21
InChIInChI=1S/C28H31F2NO4/c1-5-20(32)16-31-21-8-6-17(12-18(21)14-24(31)26(2,3)4)13-25(33)27(10-11-27)19-7-9-22-23(15-19)35-28(29,30)34-22/h6-9,12,14-15,20,32H,5,10-11,13,16H2,1-4H3/t20-/m1/s1
InChIKeyKHFGGYCKVYBZOM-HXUWFJFHSA-N
MW483.56 g/mol
LogP5.87
Rot. Bonds7

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

2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58183160) has the molecular formula C28H31F2NO4 and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58183160
Molecular FormulaC28H31F2NO4
Molecular Weight483.56 g/mol
Exact Mass483.22
IUPAC Name2-[2-tert-butyl-1-[(2R)-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)ccc21
InChIInChI=1S/C28H31F2NO4/c1-5-20(32)16-31-21-8-6-17(12-18(21)14-24(31)26(2,3)4)13-25(33)27(10-11-27)19-7-9-22-23(15-19)35-28(29,30)34-22/h6-9,12,14-15,20,32H,5,10-11,13,16H2,1-4H3/t20-/m1/s1
InChIKeyKHFGGYCKVYBZOM-HXUWFJFHSA-N
XLogP5.87
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.87
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
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-1-[(2R)-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-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58183160) is 2-[2-tert-butyl-1-[(2R)-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-1-[(2R)-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-1-[(2R)-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)ccc21.
What is the InChIKey of 2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is KHFGGYCKVYBZOM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31F2NO4/c1-5-20(32)16-31-21-8-6-17(12-18(21)14-24(31)26(2,3)4)13-25(33)27(10-11-27)19-7-9-22-23(15-19)35-28(29,30)34-22/h6-9,12,14-15,20,32H,5,10-11,13,16H2,1-4H3/t20-/m1/s1.
What are the key properties of 2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-[2-tert-butyl-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 483.56 g/mol, XLogP of 5.87, 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-1-[(2R)-2-hydroxybutyl]indol-5-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58183160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).