2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one

C18H19NO4 — CID 54676087

IUPAC2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one
SMILESCC(=O)n1cc(C2OC(=O)C(C)=C(O)C2(C)C)c2ccccc21
InChIInChI=1S/C18H19NO4/c1-10-15(21)18(3,4)16(23-17(10)22)13-9-19(11(2)20)14-8-6-5-7-12(13)14/h5-9,16,21H,1-4H3
InChIKeyCDLCKCRMKMNNOY-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.76
Rot. Bonds1

About 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one

2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one (PubChem CID 54676087) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one.

Molecular Properties

Compound Name2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one
PubChem CID54676087
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one
SMILESCC(=O)n1cc(C2OC(=O)C(C)=C(O)C2(C)C)c2ccccc21
InChIInChI=1S/C18H19NO4/c1-10-15(21)18(3,4)16(23-17(10)22)13-9-19(11(2)20)14-8-6-5-7-12(13)14/h5-9,16,21H,1-4H3
InChIKeyCDLCKCRMKMNNOY-UHFFFAOYSA-N
XLogP3.76
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one?
The IUPAC name of 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one (CID 54676087) is 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one.
What is the SMILES notation for 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one?
The canonical SMILES for 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one is CC(=O)n1cc(C2OC(=O)C(C)=C(O)C2(C)C)c2ccccc21.
What is the InChIKey of 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one?
The InChIKey is CDLCKCRMKMNNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-15(21)18(3,4)16(23-17(10)22)13-9-19(11(2)20)14-8-6-5-7-12(13)14/h5-9,16,21H,1-4H3.
What are the key properties of 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one?
2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one has a molecular weight of 313.35 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylindol-3-yl)-4-hydroxy-3,3,5-trimethyl-2H-pyran-6-one is sourced from PubChem (CID 54676087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).