2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane

C13H17FN2O2 — CID 145142426

IUPAC2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.NC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C11H11FN2O2.C2H6/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;1-2/h1-3,5,8,14H,4,13H2,(H,15,16);1-2H3
InChIKeyKJNSAQRRCMGBTH-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.29
Rot. Bonds3

About 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane

2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane (PubChem CID 145142426) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
PubChem CID145142426
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.NC(Cc1c[nH]c2cccc(F)c12)C(=O)O
InChIInChI=1S/C11H11FN2O2.C2H6/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;1-2/h1-3,5,8,14H,4,13H2,(H,15,16);1-2H3
InChIKeyKJNSAQRRCMGBTH-UHFFFAOYSA-N
XLogP2.29
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545
3-(4-fluoro-1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 139519420
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 122499510
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(2-amino-3-fluorophenyl)propanoic acid
CID 55270399
1-(4-fluoro-1H-indol-3-yl)-4-methyl-2-(phosphanylamino)pentan-3-one
CID 177194442
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane (CID 145142426) is 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane is CC.NC(Cc1c[nH]c2cccc(F)c12)C(=O)O.
What is the InChIKey of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane?
The InChIKey is KJNSAQRRCMGBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2.C2H6/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;1-2/h1-3,5,8,14H,4,13H2,(H,15,16);1-2H3.
What are the key properties of 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane?
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane has a molecular weight of 252.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane is sourced from PubChem (CID 145142426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).