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

C12H14BrNO3S — CID 79343022

IUPAC5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one
SMILESCC(CO)CSc1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C12H14BrNO3S/c1-6(4-15)5-18-10-3-9-7(2-8(10)13)11(16)12(17)14-9/h2-3,6,11,15-16H,4-5H2,1H3,(H,14,17)
InChIKeyORYNYNGICKEOFZ-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.16
Rot. Bonds4

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

5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one (PubChem CID 79343022) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one
PubChem CID79343022
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one
SMILESCC(CO)CSc1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C12H14BrNO3S/c1-6(4-15)5-18-10-3-9-7(2-8(10)13)11(16)12(17)14-9/h2-3,6,11,15-16H,4-5H2,1H3,(H,14,17)
InChIKeyORYNYNGICKEOFZ-UHFFFAOYSA-N
XLogP2.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one (CID 79343022) is 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one is CC(CO)CSc1cc2c(cc1Br)C(O)C(=O)N2.
What is the InChIKey of 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one?
The InChIKey is ORYNYNGICKEOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-6(4-15)5-18-10-3-9-7(2-8(10)13)11(16)12(17)14-9/h2-3,6,11,15-16H,4-5H2,1H3,(H,14,17).
What are the key properties of 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one has a molecular weight of 332.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 79343022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).