3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile

C21H21FN2O4S — CID 159765275

IUPAC3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile
SMILESCOCCCNC1=CCc2c(Oc3cc(F)cc(C#N)c3)ccc(S(C)(=O)=O)c21
InChIInChI=1S/C21H21FN2O4S/c1-27-9-3-8-24-18-5-4-17-19(6-7-20(21(17)18)29(2,25)26)28-16-11-14(13-23)10-15(22)12-16/h5-7,10-12,24H,3-4,8-9H2,1-2H3
InChIKeyDBRVOULZPKDBLD-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.42
Rot. Bonds8

About 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile

3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile (PubChem CID 159765275) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile
PubChem CID159765275
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile
SMILESCOCCCNC1=CCc2c(Oc3cc(F)cc(C#N)c3)ccc(S(C)(=O)=O)c21
InChIInChI=1S/C21H21FN2O4S/c1-27-9-3-8-24-18-5-4-17-19(6-7-20(21(17)18)29(2,25)26)28-16-11-14(13-23)10-15(22)12-16/h5-7,10-12,24H,3-4,8-9H2,1-2H3
InChIKeyDBRVOULZPKDBLD-UHFFFAOYSA-N
XLogP3.42
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S)-2,2-difluoro-1-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile;3-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161393268
3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
CID 154995529
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
3-[[7-[tert-butyl(dimethyl)silyl]oxy-1-methylsulfonyl-5H-cyclopenta[c]pyridin-4-yl]oxy]-5-fluorobenzonitrile
CID 140843345
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile (CID 159765275) is 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile is COCCCNC1=CCc2c(Oc3cc(F)cc(C#N)c3)ccc(S(C)(=O)=O)c21.
What is the InChIKey of 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile?
The InChIKey is DBRVOULZPKDBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-27-9-3-8-24-18-5-4-17-19(6-7-20(21(17)18)29(2,25)26)28-16-11-14(13-23)10-15(22)12-16/h5-7,10-12,24H,3-4,8-9H2,1-2H3.
What are the key properties of 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile?
3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile has a molecular weight of 416.47 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[1-(3-methoxypropylamino)-7-methylsulfonyl-3H-inden-4-yl]oxy]benzonitrile is sourced from PubChem (CID 159765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).