3-acetyl-1-ethyl-6-methyl-3H-indol-2-one

C13H15NO2 — CID 14003256

IUPAC3-acetyl-1-ethyl-6-methyl-3H-indol-2-one
SMILESCCN1C(=O)C(C(C)=O)c2ccc(C)cc21
InChIInChI=1S/C13H15NO2/c1-4-14-11-7-8(2)5-6-10(11)12(9(3)15)13(14)16/h5-7,12H,4H2,1-3H3
InChIKeyVXPYWAFZIQDILJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.03
Rot. Bonds2

About 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one

3-acetyl-1-ethyl-6-methyl-3H-indol-2-one (PubChem CID 14003256) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-acetyl-1-ethyl-6-methyl-3H-indol-2-one
PubChem CID14003256
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-acetyl-1-ethyl-6-methyl-3H-indol-2-one
SMILESCCN1C(=O)C(C(C)=O)c2ccc(C)cc21
InChIInChI=1S/C13H15NO2/c1-4-14-11-7-8(2)5-6-10(11)12(9(3)15)13(14)16/h5-7,12H,4H2,1-3H3
InChIKeyVXPYWAFZIQDILJ-UHFFFAOYSA-N
XLogP2.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one?
The IUPAC name of 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one (CID 14003256) is 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one.
What is the SMILES notation for 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one?
The canonical SMILES for 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one is CCN1C(=O)C(C(C)=O)c2ccc(C)cc21.
What is the InChIKey of 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one?
The InChIKey is VXPYWAFZIQDILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-14-11-7-8(2)5-6-10(11)12(9(3)15)13(14)16/h5-7,12H,4H2,1-3H3.
What are the key properties of 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one?
3-acetyl-1-ethyl-6-methyl-3H-indol-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-ethyl-6-methyl-3H-indol-2-one is sourced from PubChem (CID 14003256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).