5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one

C13H17BrN2O2S — CID 112661806

IUPAC5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one
SMILESCSCC(C)N(C)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C13H17BrN2O2S/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,6H2,1-3H3,(H,15,18)
InChIKeyKJHUTJSQEUFIEZ-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.62
Rot. Bonds4

About 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one

5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one (PubChem CID 112661806) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one
PubChem CID112661806
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one
SMILESCSCC(C)N(C)c1cc2c(cc1Br)C(O)C(=O)N2
InChIInChI=1S/C13H17BrN2O2S/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,6H2,1-3H3,(H,15,18)
InChIKeyKJHUTJSQEUFIEZ-UHFFFAOYSA-N
XLogP2.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]-1,3-dihydroindol-2-one
CID 79336257
5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione
CID 112660476
6-[butan-2-yl(methyl)amino]-5-chloro-3-hydroxy-1,3-dihydroindol-2-one
CID 79336894
5-bromo-6-[2-(dimethylamino)ethyl-propylamino]-3-hydroxy-1,3-dihydroindol-2-one
CID 79343937
5-bromo-6-[cyclopropyl(ethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
CID 79336739
3-amino-5-chloro-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one
CID 112660628
5-bromo-3-hydroxy-6-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-dihydroindol-2-one
CID 79335984
5-bromo-3-hydroxy-6-[methyl(thiolan-3-yl)amino]-1,3-dihydroindol-2-one
CID 79336536
5-bromo-3-hydroxy-6-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dihydroindol-2-one
CID 79343022
3-[[5-bromo-3-(methylamino)-2-oxo-1,3-dihydroindol-6-yl]-methylamino]butanenitrile
CID 79343050
2-[(5-bromo-3-hydroxy-2-oxo-1,3-dihydroindol-6-yl)-butylamino]acetamide
CID 79343927
5-bromo-6-[cyclopentyl(2-hydroxyethyl)amino]-3-hydroxy-1,3-dihydroindol-2-one
CID 79343920

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one (CID 112661806) is 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one is CSCC(C)N(C)c1cc2c(cc1Br)C(O)C(=O)N2.
What is the InChIKey of 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one?
The InChIKey is KJHUTJSQEUFIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7,12,17H,6H2,1-3H3,(H,15,18).
What are the key properties of 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one?
5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one has a molecular weight of 345.26 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 112661806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).