(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid

C13H11N3O4 — CID 122473703

IUPAC(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESC#Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c1-2-7-3-4-10-11(12(7)16(19)20)8(6-15-10)5-9(14)13(17)18/h1,3-4,6,9,15H,5,14H2,(H,17,18)/t9-/m0/s1
InChIKeyYJMCQKIJNSPUAB-VIFPVBQESA-N
MW273.25 g/mol
LogP1.01
Rot. Bonds4

About (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473703) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473703
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESC#Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c1-2-7-3-4-10-11(12(7)16(19)20)8(6-15-10)5-9(14)13(17)18/h1,3-4,6,9,15H,5,14H2,(H,17,18)/t9-/m0/s1
InChIKeyYJMCQKIJNSPUAB-VIFPVBQESA-N
XLogP1.01
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 160951159
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473774
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole
CID 157466186
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473703) is (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid is C#Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is YJMCQKIJNSPUAB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11N3O4/c1-2-7-3-4-10-11(12(7)16(19)20)8(6-15-10)5-9(14)13(17)18/h1,3-4,6,9,15H,5,14H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 273.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).