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

C19H21NO4 — CID 2945629

IUPAC6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIInChI=1S/C19H21NO4/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15-18(2,3)16(22)19(4,5)17(23)24-15/h6-10,15H,1-5H3
InChIKeyQXWQUHBXWVNFMX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.52
Rot. Bonds1

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

6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 2945629) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID2945629
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21
InChIInChI=1S/C19H21NO4/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15-18(2,3)16(22)19(4,5)17(23)24-15/h6-10,15H,1-5H3
InChIKeyQXWQUHBXWVNFMX-UHFFFAOYSA-N
XLogP3.52
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 2945629) is 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione is CC(=O)n1cc(C2OC(=O)C(C)(C)C(=O)C2(C)C)c2ccccc21.
What is the InChIKey of 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is QXWQUHBXWVNFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11(21)20-10-13(12-8-6-7-9-14(12)20)15-18(2,3)16(22)19(4,5)17(23)24-15/h6-10,15H,1-5H3.
What are the key properties of 6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione?
6-(1-acetylindol-3-yl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 327.38 g/mol, XLogP of 3.52, 1 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)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 2945629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).