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

C24H24FNO3 — CID 58183299

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C24H24FNO3/c1-23(2,3)21-9-15-8-14(17(25)12-18(15)26-21)10-22(27)24(6-7-24)16-4-5-19-20(11-16)29-13-28-19/h4-5,8-9,11-12,26H,6-7,10,13H2,1-3H3
InChIKeyLRRJOYMRQOYYGK-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.18
Rot. Bonds4

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

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone (PubChem CID 58183299) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone
PubChem CID58183299
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone
SMILESCC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2[nH]1
InChIInChI=1S/C24H24FNO3/c1-23(2,3)21-9-15-8-14(17(25)12-18(15)26-21)10-22(27)24(6-7-24)16-4-5-19-20(11-16)29-13-28-19/h4-5,8-9,11-12,26H,6-7,10,13H2,1-3H3
InChIKeyLRRJOYMRQOYYGK-UHFFFAOYSA-N
XLogP5.18
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone with MolForge

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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
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
1,3-benzodioxol-5-yl-(6-fluoro-1H-indol-3-yl)methanone
CID 43342092
(E)-1-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 49798408
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-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-indol-7-yl]ethanone
CID 155561924
2-(3,4-diethoxyphenyl)-N-[2-(4-fluoro-2,7-dimethyl-1H-indol-3-yl)ethyl]acetamide
CID 1273077

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone (CID 58183299) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone is CC(C)(C)c1cc2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2[nH]1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone?
The InChIKey is LRRJOYMRQOYYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-23(2,3)21-9-15-8-14(17(25)12-18(15)26-21)10-22(27)24(6-7-24)16-4-5-19-20(11-16)29-13-28-19/h4-5,8-9,11-12,26H,6-7,10,13H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-(2-tert-butyl-6-fluoro-1H-indol-5-yl)ethanone has a molecular weight of 393.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-1H-indol-5-yl)ethanone is sourced from PubChem (CID 58183299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).