3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione

C20H23NO4 — CID 2945987

IUPAC3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione
SMILESCCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIInChI=1S/C20H23NO4/c1-6-15(22)21-11-13(12-9-7-8-10-14(12)21)16-19(2,3)17(23)20(4,5)18(24)25-16/h7-11,16H,6H2,1-5H3
InChIKeyYRGLGBMNYVGQIA-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.91
Rot. Bonds2

About 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione

3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione (PubChem CID 2945987) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione
PubChem CID2945987
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione
SMILESCCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIInChI=1S/C20H23NO4/c1-6-15(22)21-11-13(12-9-7-8-10-14(12)21)16-19(2,3)17(23)20(4,5)18(24)25-16/h7-11,16H,6H2,1-5H3
InChIKeyYRGLGBMNYVGQIA-UHFFFAOYSA-N
XLogP3.91
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1-Acetylindol-3-yl)-5,5-diethyl-3,3-dimethyloxane-2,4-dione
CID 3433166
1-(Benzyloxycarbonyl)indol-3-yl acetic Acid
CID 10828666
tert-butyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-1-carboxylate
CID 42601249
Methyl 1-benzoyl-1H-indole-3-carboxylate
CID 706990
dimethyl 1H-indole-1,3-dicarboxylate
CID 747462
methyl 1-(3,5-dimethylbenzoyl)-1H-indole-3-carboxylate
CID 912540
methyl 1-{2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}-1H-indole-3-carboxylate
CID 1088979
6,8,8-Triethyl-5-hydroxy-2-(1-methylindol-3-yl)chromene-4,7-dione
CID 51350260
6-(1-acetyl-1H-indol-3-yl)-4-hydroxy-3,5,5-trimethyl-5,6-dihydro-2H-pyran-2-one
CID 54676087
6-(1-acetyl-1H-indol-3-yl)-3,3,5,5-tetramethyldihydro-2H-pyran-2,4(3H)-dione
CID 2945629
(1-Acetylindol-3-yl)methyl acetate
CID 1238761
3-(3-Acetylsulfanyl-2-oxopropyl)indole-1-carboxylic acid benzyl ester
CID 16099881

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione (CID 2945987) is 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione is CCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21.
What is the InChIKey of 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione?
The InChIKey is YRGLGBMNYVGQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-6-15(22)21-11-13(12-9-7-8-10-14(12)21)16-19(2,3)17(23)20(4,5)18(24)25-16/h7-11,16H,6H2,1-5H3.
What are the key properties of 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione?
3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione has a molecular weight of 341.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-(1-propanoylindol-3-yl)oxane-2,4-dione is sourced from PubChem (CID 2945987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).