(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid

C13H11N3O4 — CID 122473774

IUPAC(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESC#Cc1cc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c2c1
InChIInChI=1S/C13H11N3O4/c1-2-7-3-10-12(11(4-7)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
InChIKeyBXCCKIAVPWKMFJ-VIFPVBQESA-N
MW273.25 g/mol
LogP1.01
Rot. Bonds4

About (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473774) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473774
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESC#Cc1cc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c2c1
InChIInChI=1S/C13H11N3O4/c1-2-7-3-10-12(11(4-7)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
InChIKeyBXCCKIAVPWKMFJ-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'}

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Related Compounds

(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(6-bromo-4-nitro-1H-indol-3-yl)propanoic acid;6-bromo-1H-indole
CID 160587107
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
CID 162744818
(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
methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 166609529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473774) is (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid is C#Cc1cc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c2c1.
What is the InChIKey of (2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is BXCCKIAVPWKMFJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11N3O4/c1-2-7-3-10-12(11(4-7)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-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(6-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-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).