6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one

C12H15NO4S — CID 81309531

IUPAC6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(SCC(O)CO)cc21
InChIInChI=1S/C12H15NO4S/c1-13-10-4-8(18-6-7(15)5-14)2-3-9(10)11(16)12(13)17/h2-4,7,11,14-16H,5-6H2,1H3
InChIKeyGNHJOGPPHJMBEO-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.14
Rot. Bonds4

About 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one

6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one (PubChem CID 81309531) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one
PubChem CID81309531
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(O)c2ccc(SCC(O)CO)cc21
InChIInChI=1S/C12H15NO4S/c1-13-10-4-8(18-6-7(15)5-14)2-3-9(10)11(16)12(13)17/h2-4,7,11,14-16H,5-6H2,1H3
InChIKeyGNHJOGPPHJMBEO-UHFFFAOYSA-N
XLogP0.14
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one?
The IUPAC name of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one (CID 81309531) is 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one.
What is the SMILES notation for 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one?
The canonical SMILES for 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one is CN1C(=O)C(O)c2ccc(SCC(O)CO)cc21.
What is the InChIKey of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one?
The InChIKey is GNHJOGPPHJMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-13-10-4-8(18-6-7(15)5-14)2-3-9(10)11(16)12(13)17/h2-4,7,11,14-16H,5-6H2,1H3.
What are the key properties of 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one?
6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one has a molecular weight of 269.32 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydroxypropylsulfanyl)-3-hydroxy-1-methyl-3H-indol-2-one is sourced from PubChem (CID 81309531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).