3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid

C11H11FN2O2 — CID 82617027

IUPAC3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
SMILESNC(CC(=O)O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C11H11FN2O2/c12-6-1-2-10-7(3-6)8(5-14-10)9(13)4-11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)
InChIKeyXOKKZSSNZHBUGT-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.78
Rot. Bonds3

About 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid

3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid (PubChem CID 82617027) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
PubChem CID82617027
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid
SMILESNC(CC(=O)O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C11H11FN2O2/c12-6-1-2-10-7(3-6)8(5-14-10)9(13)4-11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)
InChIKeyXOKKZSSNZHBUGT-UHFFFAOYSA-N
XLogP1.78
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 55297904
(3S,4S)-3-amino-4-(5-fluoro-1H-indol-3-yl)pentan-2-one
CID 122607429
3-amino-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
CID 174722103
ethyl 4-amino-2-(5-fluoro-1H-indol-3-yl)butanoate
CID 57300309
(3S)-3-amino-3-(5-fluoro-2-hydroxyphenyl)propanoic acid;hydrochloride
CID 162344213
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
4-(5-fluoro-1H-indol-3-yl)-2-iminopentanoic acid
CID 175239287
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
1-(5-fluoro-1H-indol-3-yl)propan-1-ol
CID 118499302
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
2-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 13060

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid (CID 82617027) is 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid is NC(CC(=O)O)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid?
The InChIKey is XOKKZSSNZHBUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c12-6-1-2-10-7(3-6)8(5-14-10)9(13)4-11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16).
What are the key properties of 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid?
3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid has a molecular weight of 222.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 82617027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).