3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one

C18H16FNO2 — CID 56946043

IUPAC3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one
SMILESCC(=O)C1(C)C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C18H16FNO2/c1-12(21)18(2)15-10-14(19)8-9-16(15)20(17(18)22)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyFGKSDBJRCPERSW-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.22
Rot. Bonds3

About 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one

3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one (PubChem CID 56946043) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one.

Molecular Properties

Compound Name3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one
PubChem CID56946043
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one
SMILESCC(=O)C1(C)C(=O)N(Cc2ccccc2)c2ccc(F)cc21
InChIInChI=1S/C18H16FNO2/c1-12(21)18(2)15-10-14(19)8-9-16(15)20(17(18)22)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyFGKSDBJRCPERSW-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.22
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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Related Compounds

N-Methyloxindole
CID 6096
N-Ethyloxindole
CID 66135
1-Benzylisatin
CID 264734
1-Phenethylindoline-2,3-dione
CID 1894707
1-Dodecylindoline-2,3-dione
CID 1897797
1-((E)-3-phenylprop-2-enyl)indole-2,3-dione
CID 2057118
Supercinnamaldehyde
CID 12480412
5-fluoro-1-(2-phenylethyl)-1H-indole-2,3-dione
CID 7678107
1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride
CID 11957576
Super cinnamaldehyde
CID 12480411
3-ethyl-3-{4-[4-(4-fluorophenyl)-piperazin-1-yl]-butyl}-1,3-dihydro-2H-indol-2-one
CID 24854187
1-(2-Oxo-2-phenyl-ethyl)-1H-indole-2,3-dione
CID 2054452

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one?
The IUPAC name of 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one (CID 56946043) is 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one.
What is the SMILES notation for 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one?
The canonical SMILES for 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one is CC(=O)C1(C)C(=O)N(Cc2ccccc2)c2ccc(F)cc21.
What is the InChIKey of 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one?
The InChIKey is FGKSDBJRCPERSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-12(21)18(2)15-10-14(19)8-9-16(15)20(17(18)22)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one?
3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one has a molecular weight of 297.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-benzyl-5-fluoro-3-methylindol-2-one is sourced from PubChem (CID 56946043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).