3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid

C13H16FNO2 — CID 103498081

IUPAC3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCc2ccc(F)cc21
InChIInChI=1S/C13H16FNO2/c1-8(13(16)17)9(2)15-6-5-10-3-4-11(14)7-12(10)15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyJQBPJVFRUQEFET-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.30
Rot. Bonds3

About 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid

3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid (PubChem CID 103498081) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid
PubChem CID103498081
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCc2ccc(F)cc21
InChIInChI=1S/C13H16FNO2/c1-8(13(16)17)9(2)15-6-5-10-3-4-11(14)7-12(10)15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)
InChIKeyJQBPJVFRUQEFET-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-fluoro-2,3-dihydroindol-1-yl)propanoic acid
CID 103827394
3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)propanoic acid
CID 103494512
3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid
CID 103499843
4-[1-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]phenol
CID 103504800
2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
CID 103499852
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
methyl 5-[1-(6-fluoro-2,3-dihydroindol-1-yl)ethyl]furan-2-carboxylate
CID 103912426
(3R)-4-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-2-one
CID 146175141
2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)-methylamino]butanoic acid
CID 103499882
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 103494351
4-(6-fluoro-2,3-dihydroindol-1-yl)-2-(propan-2-ylamino)butanoic acid
CID 103501927
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119310117

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid (CID 103498081) is 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)N1CCc2ccc(F)cc21.
What is the InChIKey of 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid?
The InChIKey is JQBPJVFRUQEFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-8(13(16)17)9(2)15-6-5-10-3-4-11(14)7-12(10)15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid?
3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103498081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).