2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid

C12H13N3O4S — CID 122473744

IUPAC2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCSc1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C12H13N3O4S/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17/h2-3,5,7,14H,4,13H2,1H3,(H,16,17)
InChIKeySFQACMODMRNTET-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.75
Rot. Bonds5

About 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid

2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 122473744) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
PubChem CID122473744
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
SMILESCSc1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C12H13N3O4S/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17/h2-3,5,7,14H,4,13H2,1H3,(H,16,17)
InChIKeySFQACMODMRNTET-UHFFFAOYSA-N
XLogP1.75
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
CID 158641904
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
CID 122473849
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
CID 158371189
(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
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid (CID 122473744) is 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid is CSc1ccc([N+](=O)[O-])c2c(CC(N)C(=O)O)c[nH]c12.
What is the InChIKey of 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid?
The InChIKey is SFQACMODMRNTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17/h2-3,5,7,14H,4,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid?
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 122473744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).