2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid

C14H14N2O2 — CID 122499531

IUPAC2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
SMILESC#Cc1cccc2c(CC(N)C(=O)O)cn(C)c12
InChIInChI=1S/C14H14N2O2/c1-3-9-5-4-6-11-10(7-12(15)14(17)18)8-16(2)13(9)11/h1,4-6,8,12H,7,15H2,2H3,(H,17,18)
InChIKeyHOTKMVZFSFLYOE-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid

2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid (PubChem CID 122499531) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
PubChem CID122499531
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
SMILESC#Cc1cccc2c(CC(N)C(=O)O)cn(C)c12
InChIInChI=1S/C14H14N2O2/c1-3-9-5-4-6-11-10(7-12(15)14(17)18)8-16(2)13(9)11/h1,4-6,8,12H,7,15H2,2H3,(H,17,18)
InChIKeyHOTKMVZFSFLYOE-UHFFFAOYSA-N
XLogP1.11
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 138576740
2-amino-3-(7-methoxy-1-methylindol-3-yl)propanoic acid;ethane
CID 142339146
2-amino-3-(7-ethenyl-1-methylindol-3-yl)propanoic acid;ethane
CID 145142529
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
2-amino-3-(7-chloro-1,5-dimethylindol-3-yl)propanoic acid
CID 71169916
3-amino-4-(1,7-dimethylindol-3-yl)but-1-en-2-ol;ethane
CID 142339069
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
CID 122473849
2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
bis(2-amino-3-(4-fluoro-1-methylindol-3-yl)propanoic acid);2-amino-3-(4-fluoro-1-methyl-7-nitroindol-3-yl)propanoic acid
CID 157449726

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid (CID 122499531) is 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid is C#Cc1cccc2c(CC(N)C(=O)O)cn(C)c12.
What is the InChIKey of 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
The InChIKey is HOTKMVZFSFLYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-9-5-4-6-11-10(7-12(15)14(17)18)8-16(2)13(9)11/h1,4-6,8,12H,7,15H2,2H3,(H,17,18).
What are the key properties of 2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid?
2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid has a molecular weight of 242.28 g/mol, XLogP of 1.11, 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-ethynyl-1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 122499531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).