3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid

C13H14FNO2 — CID 117195248

IUPAC3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cc(F)ccc2[nH]1)C(=O)O
InChIInChI=1S/C13H14FNO2/c1-13(2,12(16)17)7-10-6-8-5-9(14)3-4-11(8)15-10/h3-6,15H,7H2,1-2H3,(H,16,17)
InChIKeyQKFKSPOVFSGVAH-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.96
Rot. Bonds3

About 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid

3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117195248) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117195248
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cc(F)ccc2[nH]1)C(=O)O
InChIInChI=1S/C13H14FNO2/c1-13(2,12(16)17)7-10-6-8-5-9(14)3-4-11(8)15-10/h3-6,15H,7H2,1-2H3,(H,16,17)
InChIKeyQKFKSPOVFSGVAH-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoic acid
CID 117195358
1-(5-fluoro-1H-indol-2-yl)-2-methylpropan-2-ol
CID 117195228
methyl 3-(5-fluoro-1H-indol-2-yl)propanoate
CID 68676585
methyl 3-(5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate
CID 18947616
5-fluoro-2-(2-methylpropyl)-1H-indole
CID 177351441
N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyloxan-4-amine;2,2,2-trifluoroacetic acid
CID 154886958
2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]propanoic acid
CID 67279206
1-(5-fluoro-1H-indol-2-yl)-N-methylmethanamine;methanesulfonic acid
CID 53398780
3-(5-fluoro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117195222
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
2-ethyl-1H-indole-5-carboxylic acid
CID 22708328
2-(5-fluoro-1H-indol-2-yl)-N-methylethanamine
CID 82604676

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid (CID 117195248) is 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2cc(F)ccc2[nH]1)C(=O)O.
What is the InChIKey of 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is QKFKSPOVFSGVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-13(2,12(16)17)7-10-6-8-5-9(14)3-4-11(8)15-10/h3-6,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 235.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1H-indol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117195248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).