2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid

C12H13FN2O2 — CID 154726392

IUPAC2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid
SMILESCc1c(F)ccc2cc(CC(N)C(=O)O)[nH]c12
InChIInChI=1S/C12H13FN2O2/c1-6-9(13)3-2-7-4-8(15-11(6)7)5-10(14)12(16)17/h2-4,10,15H,5,14H2,1H3,(H,16,17)
InChIKeyCTBXBYYVMYQDTK-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.57
Rot. Bonds3

About 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid

2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid (PubChem CID 154726392) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid
PubChem CID154726392
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid
SMILESCc1c(F)ccc2cc(CC(N)C(=O)O)[nH]c12
InChIInChI=1S/C12H13FN2O2/c1-6-9(13)3-2-7-4-8(15-11(6)7)5-10(14)12(16)17/h2-4,10,15H,5,14H2,1H3,(H,16,17)
InChIKeyCTBXBYYVMYQDTK-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 ≤ 500236.25
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[7-(trifluoromethyl)-1H-indol-2-yl]propanoic acid
CID 170880213
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
(1R)-1-(6-fluoro-7-methyl-1H-indol-2-yl)ethanamine
CID 55276789
2-amino-3-(3,5-difluoro-2,4-dimethylphenyl)propanoic acid
CID 84792629
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 57266974
2-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679519
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
methyl 2-amino-3-(7-methoxy-1H-indol-2-yl)propanoate
CID 170884501

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid (CID 154726392) is 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid is Cc1c(F)ccc2cc(CC(N)C(=O)O)[nH]c12.
What is the InChIKey of 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid?
The InChIKey is CTBXBYYVMYQDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-6-9(13)3-2-7-4-8(15-11(6)7)5-10(14)12(16)17/h2-4,10,15H,5,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid?
2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid has a molecular weight of 236.25 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 2-amino-3-(6-fluoro-7-methyl-1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 154726392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).