2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid

C11H13FN2O2 — CID 143761145

IUPAC2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2c1CC(F)C=C2)C(=O)O
InChIInChI=1S/C11H13FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,5,7,9,14H,3-4,13H2,(H,15,16)
InChIKeyQTHUJDSYLAJTBM-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.88
Rot. Bonds3

About 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid

2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid (PubChem CID 143761145) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid
PubChem CID143761145
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2c1CC(F)C=C2)C(=O)O
InChIInChI=1S/C11H13FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,5,7,9,14H,3-4,13H2,(H,15,16)
InChIKeyQTHUJDSYLAJTBM-UHFFFAOYSA-N
XLogP0.88
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid (CID 143761145) is 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2c1CC(F)C=C2)C(=O)O.
What is the InChIKey of 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid?
The InChIKey is QTHUJDSYLAJTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,5,7,9,14H,3-4,13H2,(H,15,16).
What are the key properties of 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid?
2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid has a molecular weight of 224.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-fluoro-4,5-dihydro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 143761145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).