(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride

C13H18ClFN2O — CID 119310117

IUPAC(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCc2ccc(F)cc21.Cl
InChIInChI=1S/C13H17FN2O.ClH/c1-8(2)12(15)13(17)16-6-5-9-3-4-10(14)7-11(9)16;/h3-4,7-8,12H,5-6,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyLGEXCYNFCZFXIY-YDALLXLXSA-N
MW272.75 g/mol
LogP2.12
Rot. Bonds2

About (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride

(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride (PubChem CID 119310117) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
PubChem CID119310117
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N1CCc2ccc(F)cc21.Cl
InChIInChI=1S/C13H17FN2O.ClH/c1-8(2)12(15)13(17)16-6-5-9-3-4-10(14)7-11(9)16;/h3-4,7-8,12H,5-6,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyLGEXCYNFCZFXIY-YDALLXLXSA-N
XLogP2.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 103494351
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)butan-1-one
CID 103796148
2-(aminomethyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-1-one
CID 103810185
1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one
CID 86901344
2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-N'-hydroxybutanimidamide
CID 103501035
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
CID 103499852
1-(6-fluoro-2,3-dihydroindol-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 119760474
2-amino-1-(6-bromo-2,3-dihydroindol-1-yl)-3-methylpentan-1-one
CID 119785536
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-6-carboxylic acid
CID 113382385
1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107037118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride (CID 119310117) is (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride is CC(C)[C@H](N)C(=O)N1CCc2ccc(F)cc21.Cl.
What is the InChIKey of (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride?
The InChIKey is LGEXCYNFCZFXIY-YDALLXLXSA-N. The full InChI is InChI=1S/C13H17FN2O.ClH/c1-8(2)12(15)13(17)16-6-5-9-3-4-10(14)7-11(9)16;/h3-4,7-8,12H,5-6,15H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride has a molecular weight of 272.75 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119310117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).