2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid

C14H15FN2O2 — CID 156798133

IUPAC2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid
SMILESC=CCn1cc(CC(N)C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C14H15FN2O2/c1-2-5-17-8-9(6-12(16)14(18)19)11-7-10(15)3-4-13(11)17/h2-4,7-8,12H,1,5-6,16H2,(H,18,19)
InChIKeyDZOFRLHXSICCGZ-UHFFFAOYSA-N
MW262.28 g/mol
LogP1.92
Rot. Bonds5

About 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid

2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid (PubChem CID 156798133) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid
PubChem CID156798133
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid
SMILESC=CCn1cc(CC(N)C(=O)O)c2cc(F)ccc21
InChIInChI=1S/C14H15FN2O2/c1-2-5-17-8-9(6-12(16)14(18)19)11-7-10(15)3-4-13(11)17/h2-4,7-8,12H,1,5-6,16H2,(H,18,19)
InChIKeyDZOFRLHXSICCGZ-UHFFFAOYSA-N
XLogP1.92
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(2S)-1-(1-benzyl-5-fluoroindol-3-yl)propan-2-amine
CID 41063932
1-(3-ethyl-5-fluoroindol-1-yl)propan-2-amine
CID 22363310
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(1-prop-2-enylindol-3-yl)propanoic acid
CID 138470171
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
3-[2-(2-amino-2-carboxyethyl)-4-fluorophenyl]-2-methylpropanoic acid
CID 18956372
2-amino-1-(1-ethyl-5-fluoroindol-3-yl)-3-hydroxypropan-1-one
CID 162765578
2-amino-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propanoic acid
CID 146676073
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
CID 156528786

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid (CID 156798133) is 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid is C=CCn1cc(CC(N)C(=O)O)c2cc(F)ccc21.
What is the InChIKey of 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid?
The InChIKey is DZOFRLHXSICCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-2-5-17-8-9(6-12(16)14(18)19)11-7-10(15)3-4-13(11)17/h2-4,7-8,12H,1,5-6,16H2,(H,18,19).
What are the key properties of 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid?
2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid has a molecular weight of 262.28 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid is sourced from PubChem (CID 156798133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).