5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one

C14H17NO3 — CID 84758344

IUPAC5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one
SMILESCC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2CCO
InChIInChI=1S/C14H17NO3/c1-9(17)10-4-5-12-11(8-10)14(2,3)13(18)15(12)6-7-16/h4-5,8,16H,6-7H2,1-3H3
InChIKeyKJSAGVWFYSKHIW-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.51
Rot. Bonds3

About 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one

5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one (PubChem CID 84758344) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one
PubChem CID84758344
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one
SMILESCC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2CCO
InChIInChI=1S/C14H17NO3/c1-9(17)10-4-5-12-11(8-10)14(2,3)13(18)15(12)6-7-16/h4-5,8,16H,6-7H2,1-3H3
InChIKeyKJSAGVWFYSKHIW-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-acetyl-4-(2-hydroxyethyl)-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84614921
1-(2-hydroxyethyl)-5-(1-hydroxypropyl)-3,3-dimethylindol-2-one
CID 84758391
N-(3-hydroxypropyl)-1,3,3-trimethyl-2-oxoindole-5-carboxamide
CID 98020122
5-bromo-1-(hydroxymethyl)-3,3-dimethylindol-2-one
CID 58031734
2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)acetic acid
CID 82479711
3,3,5-trimethyl-1-propylindol-2-one
CID 69481776
5-bromo-3,3-dimethyl-1-(2-oxopropyl)indol-2-one
CID 170376462
5-(2-aminoacetyl)-1,3,3-trimethylindol-2-one
CID 82495676
1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-3,3,5-trimethylindol-2-one
CID 53057472
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
ethyl 3-(5-amino-3,3-dimethyl-2-oxoindol-1-yl)propanoate
CID 58811918
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one?
The IUPAC name of 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one (CID 84758344) is 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one.
What is the SMILES notation for 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one?
The canonical SMILES for 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one is CC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2CCO.
What is the InChIKey of 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one?
The InChIKey is KJSAGVWFYSKHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(17)10-4-5-12-11(8-10)14(2,3)13(18)15(12)6-7-16/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one?
5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one has a molecular weight of 247.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-(2-hydroxyethyl)-3,3-dimethylindol-2-one is sourced from PubChem (CID 84758344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).