6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione

C21H25NO4 — CID 3433166

IUPAC6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
SMILESCCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C21H25NO4/c1-6-21(7-2)17(26-19(25)20(4,5)18(21)24)15-12-22(13(3)23)16-11-9-8-10-14(15)16/h8-12,17H,6-7H2,1-5H3
InChIKeyKLLSZIMKPHEVNM-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.30
Rot. Bonds3

About 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione

6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione (PubChem CID 3433166) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
PubChem CID3433166
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
SMILESCCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cn(C(C)=O)c2ccccc12
InChIInChI=1S/C21H25NO4/c1-6-21(7-2)17(26-19(25)20(4,5)18(21)24)15-12-22(13(3)23)16-11-9-8-10-14(15)16/h8-12,17H,6-7H2,1-5H3
InChIKeyKLLSZIMKPHEVNM-UHFFFAOYSA-N
XLogP4.30
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione
CID 2945987
(6S)-6-(1-butanoylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 7303502
(2S,3R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 11089213
(2R)-2-(1-acetylindol-3-yl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 504602
(4S)-4-(1-acetylindol-3-yl)-3-methyl-1,4-dihydropyrazol-5-one
CID 794288
1-[3-(hydroxymethyl)indol-1-yl]ethanone
CID 24819149
1-[3-(3-acetyl-5-naphthalen-1-yl-2H-1,3,4-oxadiazol-2-yl)indol-1-yl]ethanone
CID 11839849
1-acetyl-N,N-diethylindole-3-carboxamide
CID 113207891
1-[3-[(1R,2S,5R)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]indol-1-yl]ethanone
CID 44521789
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
1-[3-[(1R)-1-aminopentyl]indol-1-yl]ethanone;hydrochloride
CID 171214154
2-(1-acetylindol-3-yl)-1-phenylethanone
CID 15749679

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione?
The IUPAC name of 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione (CID 3433166) is 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione.
What is the SMILES notation for 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione?
The canonical SMILES for 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione is CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1cn(C(C)=O)c2ccccc12.
What is the InChIKey of 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione?
The InChIKey is KLLSZIMKPHEVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-21(7-2)17(26-19(25)20(4,5)18(21)24)15-12-22(13(3)23)16-11-9-8-10-14(15)16/h8-12,17H,6-7H2,1-5H3.
What are the key properties of 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione?
6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione has a molecular weight of 355.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione is sourced from PubChem (CID 3433166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).