5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one

C16H14BrNO2S — CID 79342304

IUPAC5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one
SMILESCc1ccccc1CSc1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C16H14BrNO2S/c1-9-4-2-3-5-10(9)8-21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h2-7,15,19H,8H2,1H3,(H,18,20)
InChIKeyNSDDMBDPIJXGHB-UHFFFAOYSA-N
MW364.26 g/mol
LogP4.04
Rot. Bonds3

About 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one (PubChem CID 79342304) has the molecular formula C16H14BrNO2S and a molecular weight of 364.26 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one
PubChem CID79342304
Molecular FormulaC16H14BrNO2S
Molecular Weight364.26 g/mol
Exact Mass362.99
IUPAC Name5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one
SMILESCc1ccccc1CSc1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C16H14BrNO2S/c1-9-4-2-3-5-10(9)8-21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h2-7,15,19H,8H2,1H3,(H,18,20)
InChIKeyNSDDMBDPIJXGHB-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one (CID 79342304) is 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one is Cc1ccccc1CSc1cc2c(cc1Br)C(O)C(=O)N2.
What is the InChIKey of 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
The InChIKey is NSDDMBDPIJXGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2S/c1-9-4-2-3-5-10(9)8-21-14-7-13-11(6-12(14)17)15(19)16(20)18-13/h2-7,15,19H,8H2,1H3,(H,18,20).
What are the key properties of 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 364.26 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-[(2-methylphenyl)methylsulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79342304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).