3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid

C13H14FNO2 — CID 84628087

IUPAC3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C13H14FNO2/c1-13(2,6-12(16)17)10-7-15-11-5-8(14)3-4-9(10)11/h3-5,7,15H,6H2,1-2H3,(H,16,17)
InChIKeyKILLOBSTWOBVNQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP3.06
Rot. Bonds3

About 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid

3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid (PubChem CID 84628087) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid
PubChem CID84628087
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C13H14FNO2/c1-13(2,6-12(16)17)10-7-15-11-5-8(14)3-4-9(10)11/h3-5,7,15H,6H2,1-2H3,(H,16,17)
InChIKeyKILLOBSTWOBVNQ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(6-fluoro-1H-indol-3-yl)-2-methylpropanoic acid
CID 82278305
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]methanesulfonamide
CID 113084491
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]cyclobutanecarboxamide
CID 113084487
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-phenylpropanamide
CID 113210367
2-(6-fluoro-1H-indol-3-yl)-2-methyl-N-pentylpropanamide
CID 113210360
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]propane-1-sulfonamide
CID 113084493
3-[1-(dimethylsulfamoylamino)-2-methylpropan-2-yl]-6-fluoro-1H-indole
CID 113084495
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]-2-thiophen-2-ylacetamide
CID 113084455
N-[3-(dimethylamino)propyl]-2-(6-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113210302
N-butan-2-yl-2-(6-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113210289
4-fluoro-N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]-2-methylbenzenesulfonamide
CID 113084507
2-(6-fluoro-1H-indol-3-yl)-N-(2-fluorophenyl)-2-methylpropanamide
CID 113210383

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid (CID 84628087) is 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid?
The InChIKey is KILLOBSTWOBVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-13(2,6-12(16)17)10-7-15-11-5-8(14)3-4-9(10)11/h3-5,7,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid?
3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid has a molecular weight of 235.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-indol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 84628087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).