2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide

C28H23FN2O2S — CID 98215286

IUPAC2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide
SMILESCC1=C(CC(=O)Nc2ccc3[nH]ccc3c2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C28H23FN2O2S/c1-17-24(13-18-3-7-22(8-4-18)34(2)33)23-9-5-20(29)15-26(23)25(17)16-28(32)31-21-6-10-27-19(14-21)11-12-30-27/h3-15,30H,16H2,1-2H3,(H,31,32)/b24-13+/t34-/m1/s1
InChIKeyXNUCXDZFMHZXJK-LFOYVWQRSA-N
MW470.57 g/mol
LogP6.40
Rot. Bonds5

About 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide

2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide (PubChem CID 98215286) has the molecular formula C28H23FN2O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide
PubChem CID98215286
Molecular FormulaC28H23FN2O2S
Molecular Weight470.57 g/mol
Exact Mass470.15
IUPAC Name2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide
SMILESCC1=C(CC(=O)Nc2ccc3[nH]ccc3c2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1
InChIInChI=1S/C28H23FN2O2S/c1-17-24(13-18-3-7-22(8-4-18)34(2)33)23-9-5-20(29)15-26(23)25(17)16-28(32)31-21-6-10-27-19(14-21)11-12-30-27/h3-15,30H,16H2,1-2H3,(H,31,32)/b24-13+/t34-/m1/s1
InChIKeyXNUCXDZFMHZXJK-LFOYVWQRSA-N
XLogP6.40
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 71965326
2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
CID 97267003
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
CID 177352787
CID 174051324
CID 174051324
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid
CID 142365718
benzyl 2-[[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]acetate
CID 70150631
(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
CID 59810544
2-[6-chloro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 54424091
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylphenyl)methylidene]inden-1-yl]acetic acid
CID 59167151
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide?
The IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide (CID 98215286) is 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide.
What is the SMILES notation for 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide?
The canonical SMILES for 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide is CC1=C(CC(=O)Nc2ccc3[nH]ccc3c2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1.
What is the InChIKey of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide?
The InChIKey is XNUCXDZFMHZXJK-LFOYVWQRSA-N. The full InChI is InChI=1S/C28H23FN2O2S/c1-17-24(13-18-3-7-22(8-4-18)34(2)33)23-9-5-20(29)15-26(23)25(17)16-28(32)31-21-6-10-27-19(14-21)11-12-30-27/h3-15,30H,16H2,1-2H3,(H,31,32)/b24-13+/t34-/m1/s1.
What are the key properties of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide?
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide has a molecular weight of 470.57 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-(1H-indol-5-yl)acetamide is sourced from PubChem (CID 98215286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).