1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid

C19H19NO2S — CID 58763431

IUPAC1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCS)c2ccccc2n1CCc1ccccc1
InChIInChI=1S/C19H19NO2S/c21-19(22)18-16(11-13-23)15-8-4-5-9-17(15)20(18)12-10-14-6-2-1-3-7-14/h1-9,23H,10-13H2,(H,21,22)
InChIKeyQUJIGIHYEXKSCX-UHFFFAOYSA-N
MW325.43 g/mol
LogP4.05
Rot. Bonds6

About 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid

1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid (PubChem CID 58763431) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
PubChem CID58763431
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCS)c2ccccc2n1CCc1ccccc1
InChIInChI=1S/C19H19NO2S/c21-19(22)18-16(11-13-23)15-8-4-5-9-17(15)20(18)12-10-14-6-2-1-3-7-14/h1-9,23H,10-13H2,(H,21,22)
InChIKeyQUJIGIHYEXKSCX-UHFFFAOYSA-N
XLogP4.05
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The IUPAC name of 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid (CID 58763431) is 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid is O=C(O)c1c(CCS)c2ccccc2n1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The InChIKey is QUJIGIHYEXKSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c21-19(22)18-16(11-13-23)15-8-4-5-9-17(15)20(18)12-10-14-6-2-1-3-7-14/h1-9,23H,10-13H2,(H,21,22).
What are the key properties of 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid?
1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid has a molecular weight of 325.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 58763431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).