3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one

C13H17NO2S — CID 107762167

IUPAC3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCC(C)CSc1ccc2c(c1)NC(=O)C2O
InChIInChI=1S/C13H17NO2S/c1-3-8(2)7-17-9-4-5-10-11(6-9)14-13(16)12(10)15/h4-6,8,12,15H,3,7H2,1-2H3,(H,14,16)
InChIKeyVTQCEHFVAOLPFW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.81
Rot. Bonds4

About 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one

3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one (PubChem CID 107762167) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one
PubChem CID107762167
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one
SMILESCCC(C)CSc1ccc2c(c1)NC(=O)C2O
InChIInChI=1S/C13H17NO2S/c1-3-8(2)7-17-9-4-5-10-11(6-9)14-13(16)12(10)15/h4-6,8,12,15H,3,7H2,1-2H3,(H,14,16)
InChIKeyVTQCEHFVAOLPFW-UHFFFAOYSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one?
The IUPAC name of 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one (CID 107762167) is 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one is CCC(C)CSc1ccc2c(c1)NC(=O)C2O.
What is the InChIKey of 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one?
The InChIKey is VTQCEHFVAOLPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-8(2)7-17-9-4-5-10-11(6-9)14-13(16)12(10)15/h4-6,8,12,15H,3,7H2,1-2H3,(H,14,16).
What are the key properties of 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one?
3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one has a molecular weight of 251.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(2-methylbutylsulfanyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 107762167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).