2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

C16H21FN2O2S — CID 111436028

IUPAC2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)Cc1c(C)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H21FN2O2S/c1-10-12(13-6-11(17)4-5-14(13)19-10)7-15(20)18-8-16(2,21)9-22-3/h4-6,19,21H,7-9H2,1-3H3,(H,18,20)
InChIKeySJICRHCUHADFIL-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.39
Rot. Bonds6

About 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide

2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (PubChem CID 111436028) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
PubChem CID111436028
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
SMILESCSCC(C)(O)CNC(=O)Cc1c(C)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H21FN2O2S/c1-10-12(13-6-11(17)4-5-14(13)19-10)7-15(20)18-8-16(2,21)9-22-3/h4-6,19,21H,7-9H2,1-3H3,(H,18,20)
InChIKeySJICRHCUHADFIL-UHFFFAOYSA-N
XLogP2.39
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380737
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-prop-2-enylacetamide
CID 31899230
2-(6-fluoro-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
CID 111436084
N-(2-tert-butylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 113211880
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31908743
N-(3,5-dimethylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31901245
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(4-methylphenyl)acetamide
CID 31855827
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 32607717
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(furan-2-yl)-2-hydroxyethyl]acetamide
CID 110889006
N-[2-(2-ethylanilino)-2-oxoethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 31856595
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-pyridin-4-ylacetamide
CID 10826823
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(1-hydroxypentan-3-yl)acetamide
CID 109478715

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The IUPAC name of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide (CID 111436028) is 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is CSCC(C)(O)CNC(=O)Cc1c(C)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
The InChIKey is SJICRHCUHADFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c1-10-12(13-6-11(17)4-5-14(13)19-10)7-15(20)18-8-16(2,21)9-22-3/h4-6,19,21H,7-9H2,1-3H3,(H,18,20).
What are the key properties of 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide?
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide has a molecular weight of 324.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide is sourced from PubChem (CID 111436028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).