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

C18H17NO2S — CID 10193222

IUPAC1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCS)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H17NO2S/c20-18(21)17-15(10-11-22)14-8-4-5-9-16(14)19(17)12-13-6-2-1-3-7-13/h1-9,22H,10-12H2,(H,20,21)
InChIKeyXMNITKQKJMIMLX-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.86
Rot. Bonds5

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

1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid (PubChem CID 10193222) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid
PubChem CID10193222
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCS)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C18H17NO2S/c20-18(21)17-15(10-11-22)14-8-4-5-9-16(14)19(17)12-13-6-2-1-3-7-13/h1-9,22H,10-12H2,(H,20,21)
InChIKeyXMNITKQKJMIMLX-UHFFFAOYSA-N
XLogP3.86
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.86
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-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid (CID 10193222) is 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid is O=C(O)c1c(CCS)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid?
The InChIKey is XMNITKQKJMIMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c20-18(21)17-15(10-11-22)14-8-4-5-9-16(14)19(17)12-13-6-2-1-3-7-13/h1-9,22H,10-12H2,(H,20,21).
What are the key properties of 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid?
1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-sulfanylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 10193222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).