2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid

C13H15FN2O2 — CID 115003704

IUPAC2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid
SMILESCc1cn(C)c2c(F)cc(CC(N)C(=O)O)cc12
InChIInChI=1S/C13H15FN2O2/c1-7-6-16(2)12-9(7)3-8(4-10(12)14)5-11(15)13(17)18/h3-4,6,11H,5,15H2,1-2H3,(H,17,18)
InChIKeyNQXQHUBHWBEHEM-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.58
Rot. Bonds3

About 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid

2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid (PubChem CID 115003704) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid
PubChem CID115003704
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid
SMILESCc1cn(C)c2c(F)cc(CC(N)C(=O)O)cc12
InChIInChI=1S/C13H15FN2O2/c1-7-6-16(2)12-9(7)3-8(4-10(12)14)5-11(15)13(17)18/h3-4,6,11H,5,15H2,1-2H3,(H,17,18)
InChIKeyNQXQHUBHWBEHEM-UHFFFAOYSA-N
XLogP1.58
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
7-fluoro-5-(isocyanatomethyl)-1,3-dimethylindole
CID 117310745
[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
CID 86279563
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
CID 117115180
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
2-amino-3-(4-tert-butyl-3-fluorophenyl)propanoic acid
CID 84799729
2-amino-3-(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)propanoic acid
CID 117492329
2-[1-(7-fluoro-1,3-dimethylindol-5-yl)cyclopropyl]acetic acid
CID 117407184
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(7-chloro-1,5-dimethylindol-3-yl)propanoic acid
CID 71169916

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid (CID 115003704) is 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid is Cc1cn(C)c2c(F)cc(CC(N)C(=O)O)cc12.
What is the InChIKey of 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid?
The InChIKey is NQXQHUBHWBEHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-7-6-16(2)12-9(7)3-8(4-10(12)14)5-11(15)13(17)18/h3-4,6,11H,5,15H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid?
2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid has a molecular weight of 250.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-fluoro-1,3-dimethylindol-5-yl)propanoic acid is sourced from PubChem (CID 115003704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).