5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one

C14H16BrNO2S — CID 79344559

IUPAC5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(SCC3CCCC3)c(Br)cc2C1O
InChIInChI=1S/C14H16BrNO2S/c15-10-5-9-11(16-14(18)13(9)17)6-12(10)19-7-8-3-1-2-4-8/h5-6,8,13,17H,1-4,7H2,(H,16,18)
InChIKeyWAJBWVTXQWJDQQ-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.72
Rot. Bonds3

About 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one

5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one (PubChem CID 79344559) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
PubChem CID79344559
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC Name5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one
SMILESO=C1Nc2cc(SCC3CCCC3)c(Br)cc2C1O
InChIInChI=1S/C14H16BrNO2S/c15-10-5-9-11(16-14(18)13(9)17)6-12(10)19-7-8-3-1-2-4-8/h5-6,8,13,17H,1-4,7H2,(H,16,18)
InChIKeyWAJBWVTXQWJDQQ-UHFFFAOYSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one (CID 79344559) is 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one is O=C1Nc2cc(SCC3CCCC3)c(Br)cc2C1O.
What is the InChIKey of 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
The InChIKey is WAJBWVTXQWJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c15-10-5-9-11(16-14(18)13(9)17)6-12(10)19-7-8-3-1-2-4-8/h5-6,8,13,17H,1-4,7H2,(H,16,18).
What are the key properties of 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one?
5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one has a molecular weight of 342.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(cyclopentylmethylsulfanyl)-3-hydroxy-1,3-dihydroindol-2-one is sourced from PubChem (CID 79344559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).