4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid

C13H15FN2O2 — CID 139519329

IUPAC4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
SMILESNCCC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C13H15FN2O2/c14-10-1-2-11-9(7-16-12(11)6-10)5-8(3-4-15)13(17)18/h1-2,6-8,16H,3-5,15H2,(H,17,18)
InChIKeyDQBGXHYGCAEJCO-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.90
Rot. Bonds5

About 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid

4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid (PubChem CID 139519329) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
PubChem CID139519329
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
SMILESNCCC(Cc1c[nH]c2cc(F)ccc12)C(=O)O
InChIInChI=1S/C13H15FN2O2/c14-10-1-2-11-9(7-16-12(11)6-10)5-8(3-4-15)13(17)18/h1-2,6-8,16H,3-5,15H2,(H,17,18)
InChIKeyDQBGXHYGCAEJCO-UHFFFAOYSA-N
XLogP1.90
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(6-fluoro-1H-indol-3-yl)-2-methoxypropanoic acid
CID 167015185
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143
2-(6-fluoro-1H-indol-3-yl)ethanamine;hydron
CID 121393685
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
2-[(4-chloro-2-fluorobenzoyl)amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 146075876
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
4-amino-2-[(5-chloro-2-fluorophenyl)methyl]butanoic acid
CID 103052246
1-(6-fluoro-1H-indol-3-yl)butan-2-amine;hydrochloride
CID 86018044
3-(6-fluoro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23340088
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid?
The IUPAC name of 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid (CID 139519329) is 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid is NCCC(Cc1c[nH]c2cc(F)ccc12)C(=O)O.
What is the InChIKey of 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid?
The InChIKey is DQBGXHYGCAEJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-10-1-2-11-9(7-16-12(11)6-10)5-8(3-4-15)13(17)18/h1-2,6-8,16H,3-5,15H2,(H,17,18).
What are the key properties of 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid?
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid has a molecular weight of 250.27 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid is sourced from PubChem (CID 139519329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).