1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one

C17H16FNOS — CID 107037118

IUPAC1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCc2ccc(F)cc21
InChIInChI=1S/C17H16FNOS/c18-14-7-6-13-8-9-19(15(13)11-14)17(20)16(21)10-12-4-2-1-3-5-12/h1-7,11,16,21H,8-10H2
InChIKeyXWZHCQVEUPPZAD-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.26
Rot. Bonds3

About 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one

1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107037118) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107037118
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCc2ccc(F)cc21
InChIInChI=1S/C17H16FNOS/c18-14-7-6-13-8-9-19(15(13)11-14)17(20)16(21)10-12-4-2-1-3-5-12/h1-7,11,16,21H,8-10H2
InChIKeyXWZHCQVEUPPZAD-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)butan-1-one
CID 103796148
3-(6-fluoro-2,3-dihydroindol-1-yl)-3-oxopropanoic acid
CID 103502359
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)-3-methylbutan-1-one;hydrochloride
CID 119310117
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
[1-(6-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 67496711
2-(aminomethyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-1-one
CID 103810185
2-(3-aminophenyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103493820
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 103495274
2-[2-(aminomethyl)phenyl]-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103495285
2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-N'-hydroxybutanimidamide
CID 103501035

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one (CID 107037118) is 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one is O=C(C(S)Cc1ccccc1)N1CCc2ccc(F)cc21.
What is the InChIKey of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is XWZHCQVEUPPZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-14-7-6-13-8-9-19(15(13)11-14)17(20)16(21)10-12-4-2-1-3-5-12/h1-7,11,16,21H,8-10H2.
What are the key properties of 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107037118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).