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

C11H11NO2S — CID 595780

IUPAC2-(1-methylindol-3-yl)sulfanylacetic acid
SMILESCn1cc(SCC(=O)O)c2ccccc21
InChIInChI=1S/C11H11NO2S/c1-12-6-10(15-7-11(13)14)8-4-2-3-5-9(8)12/h2-6H,7H2,1H3,(H,13,14)
InChIKeyDVPGVQNKZXBQPX-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.36
Rot. Bonds3

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

2-(1-methylindol-3-yl)sulfanylacetic acid (PubChem CID 595780) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)sulfanylacetic acid
PubChem CID595780
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-(1-methylindol-3-yl)sulfanylacetic acid
SMILESCn1cc(SCC(=O)O)c2ccccc21
InChIInChI=1S/C11H11NO2S/c1-12-6-10(15-7-11(13)14)8-4-2-3-5-9(8)12/h2-6H,7H2,1H3,(H,13,14)
InChIKeyDVPGVQNKZXBQPX-UHFFFAOYSA-N
XLogP2.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-methylindol-3-yl)sulfanylacetic acid (CID 595780) is 2-(1-methylindol-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-methylindol-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-methylindol-3-yl)sulfanylacetic acid is Cn1cc(SCC(=O)O)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)sulfanylacetic acid?
The InChIKey is DVPGVQNKZXBQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-12-6-10(15-7-11(13)14)8-4-2-3-5-9(8)12/h2-6H,7H2,1H3,(H,13,14).
What are the key properties of 2-(1-methylindol-3-yl)sulfanylacetic acid?
2-(1-methylindol-3-yl)sulfanylacetic acid has a molecular weight of 221.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)sulfanylacetic acid is sourced from PubChem (CID 595780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).