2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide

C26H22FNO3S — CID 71965326

IUPAC2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
SMILESCC1=C(CC(=O)Nc2ccc(O)cc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-16-23(13-17-3-10-21(11-4-17)32(2)31)22-12-5-18(27)14-25(22)24(16)15-26(30)28-19-6-8-20(29)9-7-19/h3-14,29H,15H2,1-2H3,(H,28,30)
InChIKeyINXJGLQKAJFXIC-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.63
Rot. Bonds5

About 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide

2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 71965326) has the molecular formula C26H22FNO3S and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID71965326
Molecular FormulaC26H22FNO3S
Molecular Weight447.53 g/mol
Exact Mass447.13
IUPAC Name2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
SMILESCC1=C(CC(=O)Nc2ccc(O)cc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
InChIInChI=1S/C26H22FNO3S/c1-16-23(13-17-3-10-21(11-4-17)32(2)31)22-12-5-18(27)14-25(22)24(16)15-26(30)28-19-6-8-20(29)9-7-19/h3-14,29H,15H2,1-2H3,(H,28,30)
InChIKeyINXJGLQKAJFXIC-UHFFFAOYSA-N
XLogP5.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 138690924
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide
CID 98215286
2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 97267003
CID 174051324
CID 174051324
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-phenylacetamide;2-(2-methoxyethyldisulfanyl)ethoxycarbonylazanide;yttrium
CID 58608041
[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid
CID 142365718
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide
CID 98215956

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide (CID 71965326) is 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide is CC1=C(CC(=O)Nc2ccc(O)cc2)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.
What is the InChIKey of 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is INXJGLQKAJFXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S/c1-16-23(13-17-3-10-21(11-4-17)32(2)31)22-12-5-18(27)14-25(22)24(16)15-26(30)28-19-6-8-20(29)9-7-19/h3-14,29H,15H2,1-2H3,(H,28,30).
What are the key properties of 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide?
2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 447.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 71965326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).