3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid

C14H16FNO2 — CID 117196303

IUPAC3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid
SMILESCn1cc(CC(C)(C)C(=O)O)c2ccc(F)cc21
InChIInChI=1S/C14H16FNO2/c1-14(2,13(17)18)7-9-8-16(3)12-6-10(15)4-5-11(9)12/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyBBRKGJSIUFQFRI-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.97
Rot. Bonds3

About 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid

3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 117196303) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid
PubChem CID117196303
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid
SMILESCn1cc(CC(C)(C)C(=O)O)c2ccc(F)cc21
InChIInChI=1S/C14H16FNO2/c1-14(2,13(17)18)7-9-8-16(3)12-6-10(15)4-5-11(9)12/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyBBRKGJSIUFQFRI-UHFFFAOYSA-N
XLogP2.97
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
1-(5-fluoro-1-methylindol-3-yl)-2-methylpropan-2-ol
CID 117121023
3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid
CID 117418492
2-(6-fluoro-1-methylindol-3-yl)-1-piperazin-1-ylethanone
CID 95432808
1-(6-fluoro-1-methylindol-3-yl)ethanone
CID 16751568
6-fluoro-1-methyl-3-(phenoxymethyl)indole
CID 117178420
methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
CID 176550674
4-(6-fluoro-1-methylindol-3-yl)butan-2-amine
CID 82494112
2-methyl-1-[1-methyl-6-(trifluoromethyl)indol-3-yl]propan-2-ol
CID 117122078
N-ethyl-2-(6-fluoro-1-methylindol-3-yl)ethanamine
CID 82494111
6-fluoro-1-methyl-3-(piperidin-1-ylmethyl)indole
CID 117178351
7-fluoro-1-methyl-3-(methylsulfonylmethyl)quinolin-4-one
CID 12807838

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid (CID 117196303) is 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid is Cn1cc(CC(C)(C)C(=O)O)c2ccc(F)cc21.
What is the InChIKey of 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is BBRKGJSIUFQFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-14(2,13(17)18)7-9-8-16(3)12-6-10(15)4-5-11(9)12/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid?
3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 249.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117196303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).