3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid

C13H14FNO2 — CID 83859681

IUPAC3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
SMILESCc1c(CC(C)C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C13H14FNO2/c1-7(13(16)17)5-12-8(2)10-6-9(14)3-4-11(10)15-12/h3-4,6-7,15H,5H2,1-2H3,(H,16,17)
InChIKeyUVUIALJRVKTOAC-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.88
Rot. Bonds3

About 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid

3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid (PubChem CID 83859681) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
PubChem CID83859681
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
SMILESCc1c(CC(C)C(=O)O)[nH]c2ccc(F)cc12
InChIInChI=1S/C13H14FNO2/c1-7(13(16)17)5-12-8(2)10-6-9(14)3-4-11(10)15-12/h3-4,6-7,15H,5H2,1-2H3,(H,16,17)
InChIKeyUVUIALJRVKTOAC-UHFFFAOYSA-N
XLogP2.88
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 84632755
3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropan-1-amine
CID 83859686
2-(2-azidopropyl)-5-fluoro-3-methyl-1H-indole
CID 150403505
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
5-fluoro-3-methyl-2-propyl-1H-indole
CID 72942274
ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
CID 162435430
1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
1-(5-fluoro-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82079500
3-(2-aminopropyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 170891713
3-[1-(5-fluoro-1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoic acid
CID 135267291
3-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119228674
(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72903638

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid (CID 83859681) is 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid is Cc1c(CC(C)C(=O)O)[nH]c2ccc(F)cc12.
What is the InChIKey of 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
The InChIKey is UVUIALJRVKTOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-7(13(16)17)5-12-8(2)10-6-9(14)3-4-11(10)15-12/h3-4,6-7,15H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid?
3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid has a molecular weight of 235.26 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 83859681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).