3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid

C14H15NO4S — CID 5328547

IUPAC3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)C(=S)Nc2ccccc21
InChIInChI=1S/C14H15NO4S/c16-11(17)5-7-14(8-6-12(18)19)9-3-1-2-4-10(9)15-13(14)20/h1-4H,5-8H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyIJOAKLSOTLZPAD-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.41
Rot. Bonds6

About 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid

3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid (PubChem CID 5328547) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid
PubChem CID5328547
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)C(=S)Nc2ccccc21
InChIInChI=1S/C14H15NO4S/c16-11(17)5-7-14(8-6-12(18)19)9-3-1-2-4-10(9)15-13(14)20/h1-4H,5-8H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyIJOAKLSOTLZPAD-UHFFFAOYSA-N
XLogP2.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid (CID 5328547) is 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid is O=C(O)CCC1(CCC(=O)O)C(=S)Nc2ccccc21.
What is the InChIKey of 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid?
The InChIKey is IJOAKLSOTLZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-11(17)5-7-14(8-6-12(18)19)9-3-1-2-4-10(9)15-13(14)20/h1-4H,5-8H2,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid?
3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-2-sulfanylidene-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 5328547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).