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

C24H23F2NO3 — CID 58183255

IUPAC2-(2-tert-butyl-1H-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)ccc2[nH]1
InChIInChI=1S/C24H23F2NO3/c1-22(2,3)20-12-15-10-14(4-6-17(15)27-20)11-21(28)23(8-9-23)16-5-7-18-19(13-16)30-24(25,26)29-18/h4-7,10,12-13,27H,8-9,11H2,1-3H3
InChIKeyJHKFEKHEFXVXTK-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.63
Rot. Bonds4

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

2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58183255) has the molecular formula C24H23F2NO3 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
PubChem CID58183255
Molecular FormulaC24H23F2NO3
Molecular Weight411.45 g/mol
Exact Mass411.16
IUPAC Name2-(2-tert-butyl-1H-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)ccc2[nH]1
InChIInChI=1S/C24H23F2NO3/c1-22(2,3)20-12-15-10-14(4-6-17(15)27-20)11-21(28)23(8-9-23)16-5-7-18-19(13-16)30-24(25,26)29-18/h4-7,10,12-13,27H,8-9,11H2,1-3H3
InChIKeyJHKFEKHEFXVXTK-UHFFFAOYSA-N
XLogP5.63
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-9-tert-butyl-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
CID 71699544
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
N-(2-tert-butyl-4-cyano-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
CID 46199866
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
N-[(2-methyl-1H-indol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 3245398
2-(1,3-benzodioxol-5-yl)-N-[2-(9H-carbazol-1-yl)phenyl]acetamide
CID 145968535
N-[2-(9H-carbazol-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 145987959
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
ethyl 2-(9H-carbazol-3-yl)-4,4-difluoro-2-(7-methoxynaphthalen-1-yl)butanoate
CID 176437979

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The IUPAC name of 2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58183255) is 2-(2-tert-butyl-1H-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-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-1H-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)ccc2[nH]1.
What is the InChIKey of 2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
The InChIKey is JHKFEKHEFXVXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO3/c1-22(2,3)20-12-15-10-14(4-6-17(15)27-20)11-21(28)23(8-9-23)16-5-7-18-19(13-16)30-24(25,26)29-18/h4-7,10,12-13,27H,8-9,11H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?
2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 411.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1H-indol-5-yl)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58183255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).