2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid

C13H15N3O4S — CID 122473849

IUPAC2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
SMILESCSc1ccc([N+](=O)[O-])c2c1c(CC(N)C(=O)O)cn2C
InChIInChI=1S/C13H15N3O4S/c1-15-6-7(5-8(14)13(17)18)11-10(21-2)4-3-9(12(11)15)16(19)20/h3-4,6,8H,5,14H2,1-2H3,(H,17,18)
InChIKeyXIMONXOKJWZNRD-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.76
Rot. Bonds5

About 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid

2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid (PubChem CID 122473849) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
PubChem CID122473849
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
SMILESCSc1ccc([N+](=O)[O-])c2c1c(CC(N)C(=O)O)cn2C
InChIInChI=1S/C13H15N3O4S/c1-15-6-7(5-8(14)13(17)18)11-10(21-2)4-3-9(12(11)15)16(19)20/h3-4,6,8H,5,14H2,1-2H3,(H,17,18)
InChIKeyXIMONXOKJWZNRD-UHFFFAOYSA-N
XLogP1.76
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
2-amino-3-(6-cyclopropyl-1-methyl-4-nitroindol-3-yl)propanoic acid
CID 122473844
2-amino-3-(1-methyl-4-nitro-6-pyridin-4-ylindol-3-yl)propanoic acid;ethane
CID 145142475
2-amino-3-(7-fluoro-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473821
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
2-amino-3-(7-ethynyl-1-methylindol-3-yl)propanoic acid
CID 122499531
(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
2-amino-3-(7-ethenyl-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473649

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid (CID 122473849) is 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid is CSc1ccc([N+](=O)[O-])c2c1c(CC(N)C(=O)O)cn2C.
What is the InChIKey of 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid?
The InChIKey is XIMONXOKJWZNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-15-6-7(5-8(14)13(17)18)11-10(21-2)4-3-9(12(11)15)16(19)20/h3-4,6,8H,5,14H2,1-2H3,(H,17,18).
What are the key properties of 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid?
2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid is sourced from PubChem (CID 122473849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).