1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one

C16H22FNO — CID 86901344

IUPAC1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCc2ccc(F)cc21)C(C)(C)C
InChIInChI=1S/C16H22FNO/c1-11(16(2,3)4)9-15(19)18-8-7-12-5-6-13(17)10-14(12)18/h5-6,10-11H,7-9H2,1-4H3
InChIKeyWRBIJPVVDUXTOO-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.79
Rot. Bonds2

About 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one

1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 86901344) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one
PubChem CID86901344
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CCc2ccc(F)cc21)C(C)(C)C
InChIInChI=1S/C16H22FNO/c1-11(16(2,3)4)9-15(19)18-8-7-12-5-6-13(17)10-14(12)18/h5-6,10-11H,7-9H2,1-4H3
InChIKeyWRBIJPVVDUXTOO-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(6-fluoro-2,3-dihydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 103494270
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
3-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanoic acid
CID 103502359
1-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 119760474
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 103494351
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119310117
1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methoxypropan-1-one
CID 126779263
3-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanethioamide
CID 103495606
2-amino-N-[2-(6-fluoro-2,3-dihydroindol-1-yl)-2-oxoethyl]acetamide
CID 104872444
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)butan-1-one
CID 103796148
6-amino-4-ethyl-1-(6-fluoro-2,3-dihydroindol-1-yl)hexan-1-one
CID 103495276

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one (CID 86901344) is 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1CCc2ccc(F)cc21)C(C)(C)C.
What is the InChIKey of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is WRBIJPVVDUXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO/c1-11(16(2,3)4)9-15(19)18-8-7-12-5-6-13(17)10-14(12)18/h5-6,10-11H,7-9H2,1-4H3.
What are the key properties of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one?
1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 263.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 86901344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).