2-(1H-indol-3-ylsulfanyl)propanoic acid

C11H11NO2S — CID 3925572

IUPAC2-(1H-indol-3-ylsulfanyl)propanoic acid
SMILESCC(Sc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7(11(13)14)15-10-6-12-9-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)
InChIKeyARSBHBJXJSDBSM-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.73
Rot. Bonds3

About 2-(1H-indol-3-ylsulfanyl)propanoic acid

2-(1H-indol-3-ylsulfanyl)propanoic acid (PubChem CID 3925572) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1H-indol-3-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylsulfanyl)propanoic acid
PubChem CID3925572
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(1H-indol-3-ylsulfanyl)propanoic acid
SMILESCC(Sc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H11NO2S/c1-7(11(13)14)15-10-6-12-9-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14)
InChIKeyARSBHBJXJSDBSM-UHFFFAOYSA-N
XLogP2.73
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(1H-indol-3-ylsulfanyl)propanoic acid (CID 3925572) is 2-(1H-indol-3-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(1H-indol-3-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(1H-indol-3-ylsulfanyl)propanoic acid is CC(Sc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(1H-indol-3-ylsulfanyl)propanoic acid?
The InChIKey is ARSBHBJXJSDBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7(11(13)14)15-10-6-12-9-5-3-2-4-8(9)10/h2-7,12H,1H3,(H,13,14).
What are the key properties of 2-(1H-indol-3-ylsulfanyl)propanoic acid?
2-(1H-indol-3-ylsulfanyl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylsulfanyl)propanoic acid is sourced from PubChem (CID 3925572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).