2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid

C13H12N2O2 — CID 122499648

IUPAC2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
SMILESC#Cc1cccc2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C13H12N2O2/c1-2-8-4-3-5-11-12(8)9(7-15-11)6-10(14)13(16)17/h1,3-5,7,10,15H,6,14H2,(H,16,17)
InChIKeyNCCPBIDUCVPASN-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.10
Rot. Bonds3

About 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid

2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid (PubChem CID 122499648) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
PubChem CID122499648
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
SMILESC#Cc1cccc2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C13H12N2O2/c1-2-8-4-3-5-11-12(8)9(7-15-11)6-10(14)13(16)17/h1,3-5,7,10,15H,6,14H2,(H,16,17)
InChIKeyNCCPBIDUCVPASN-UHFFFAOYSA-N
XLogP1.10
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 122499510
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid (CID 122499648) is 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid is C#Cc1cccc2[nH]cc(CC(N)C(=O)O)c12.
What is the InChIKey of 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid?
The InChIKey is NCCPBIDUCVPASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-8-4-3-5-11-12(8)9(7-15-11)6-10(14)13(16)17/h1,3-5,7,10,15H,6,14H2,(H,16,17).
What are the key properties of 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid?
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid has a molecular weight of 228.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122499648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).