3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid

C11H10F2N2O2 — CID 117352563

IUPAC3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)cc2cc[nH]c2c1F
InChIInChI=1S/C11H10F2N2O2/c12-7-3-5-1-2-15-10(5)9(13)8(7)6(4-14)11(16)17/h1-3,6,15H,4,14H2,(H,16,17)
InChIKeyKYLMWLZPQUCJOM-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.57
Rot. Bonds3

About 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid

3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid (PubChem CID 117352563) has the molecular formula C11H10F2N2O2 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid
PubChem CID117352563
Molecular FormulaC11H10F2N2O2
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid
SMILESNCC(C(=O)O)c1c(F)cc2cc[nH]c2c1F
InChIInChI=1S/C11H10F2N2O2/c12-7-3-5-1-2-15-10(5)9(13)8(7)6(4-14)11(16)17/h1-3,6,15H,4,14H2,(H,16,17)
InChIKeyKYLMWLZPQUCJOM-UHFFFAOYSA-N
XLogP1.57
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-(5,7-difluoro-1H-indol-6-yl)acetic acid
CID 117324730
2-amino-2-(5,7-difluoro-1H-indol-6-yl)ethanol
CID 117302615
1-(5,7-difluoro-1H-indol-6-yl)ethanol
CID 117286630
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
5,7-difluoro-1H-indole-6-carboxylic acid
CID 117274550
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(2-chloro-6-fluoro-4-hydroxyphenyl)propanoic acid
CID 84796511
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(4,6-difluoro-1-benzofuran-7-yl)propanoic acid
CID 117354378
1-(5,7-difluoro-1H-indol-6-yl)propan-2-amine
CID 117300028

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid?
The IUPAC name of 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid (CID 117352563) is 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid is NCC(C(=O)O)c1c(F)cc2cc[nH]c2c1F.
What is the InChIKey of 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid?
The InChIKey is KYLMWLZPQUCJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2/c12-7-3-5-1-2-15-10(5)9(13)8(7)6(4-14)11(16)17/h1-3,6,15H,4,14H2,(H,16,17).
What are the key properties of 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid?
3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5,7-difluoro-1H-indol-6-yl)propanoic acid is sourced from PubChem (CID 117352563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).