2-(1-benzylindol-3-yl)sulfanylacetic acid

C17H15NO2S — CID 563550

IUPAC2-(1-benzylindol-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NO2S/c19-17(20)12-21-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10,12H2,(H,19,20)
InChIKeyAWNSSDYXGNZKMK-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.87
Rot. Bonds5

About 2-(1-benzylindol-3-yl)sulfanylacetic acid

2-(1-benzylindol-3-yl)sulfanylacetic acid (PubChem CID 563550) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(1-benzylindol-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-benzylindol-3-yl)sulfanylacetic acid
PubChem CID563550
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-(1-benzylindol-3-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H15NO2S/c19-17(20)12-21-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10,12H2,(H,19,20)
InChIKeyAWNSSDYXGNZKMK-UHFFFAOYSA-N
XLogP3.87
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylindol-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-benzylindol-3-yl)sulfanylacetic acid (CID 563550) is 2-(1-benzylindol-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-benzylindol-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-benzylindol-3-yl)sulfanylacetic acid is O=C(O)CSc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 2-(1-benzylindol-3-yl)sulfanylacetic acid?
The InChIKey is AWNSSDYXGNZKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c19-17(20)12-21-16-11-18(10-13-6-2-1-3-7-13)15-9-5-4-8-14(15)16/h1-9,11H,10,12H2,(H,19,20).
What are the key properties of 2-(1-benzylindol-3-yl)sulfanylacetic acid?
2-(1-benzylindol-3-yl)sulfanylacetic acid has a molecular weight of 297.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylindol-3-yl)sulfanylacetic acid is sourced from PubChem (CID 563550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).