5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione

C13H15BrN2O2S — CID 112660476

IUPAC5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione
SMILESCSCC(C)N(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C13H15BrN2O2S/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,6H2,1-3H3,(H,15,17,18)
InChIKeyNHTUNAIFNFVIDA-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.77
Rot. Bonds4

About 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione

5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione (PubChem CID 112660476) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione
PubChem CID112660476
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione
SMILESCSCC(C)N(C)c1cc2c(cc1Br)C(=O)C(=O)N2
InChIInChI=1S/C13H15BrN2O2S/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,6H2,1-3H3,(H,15,17,18)
InChIKeyNHTUNAIFNFVIDA-UHFFFAOYSA-N
XLogP2.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-(diethylamino)-1H-indole-2,3-dione
CID 79335828
5-bromo-6-[methyl(3-methylbutyl)amino]-1H-indole-2,3-dione
CID 79336174
5-bromo-3-hydroxy-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1,3-dihydroindol-2-one
CID 112661806
5-bromo-6-[methyl(2-propan-2-yloxyethyl)amino]-1H-indole-2,3-dione
CID 81055021
6-[butan-2-yl(methyl)amino]-5-fluoro-1H-indole-2,3-dione
CID 80747078
5-bromo-6-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
CID 79343425
5-bromo-6-[3-(dimethylamino)propyl-methylamino]-1H-indole-2,3-dione
CID 79336318
2-[(5-bromo-2,3-dioxo-1H-indol-6-yl)-(cyanomethyl)amino]acetonitrile
CID 79336450
3-[(5-chloro-2,3-dioxo-1H-indol-6-yl)-methylamino]butanenitrile
CID 79335888
5-bromo-6-[2-hydroxyethyl(propyl)amino]-1H-indole-2,3-dione
CID 79336104
5-bromo-6-[(2-hydroxy-3-methoxypropyl)-methylamino]-1H-indole-2,3-dione
CID 79336385
5-bromo-6-[propyl(2,2,2-trifluoroethyl)amino]-1H-indole-2,3-dione
CID 79343424

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione (CID 112660476) is 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione is CSCC(C)N(C)c1cc2c(cc1Br)C(=O)C(=O)N2.
What is the InChIKey of 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione?
The InChIKey is NHTUNAIFNFVIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-7(6-19-3)16(2)11-5-10-8(4-9(11)14)12(17)13(18)15-10/h4-5,7H,6H2,1-3H3,(H,15,17,18).
What are the key properties of 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione?
5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione has a molecular weight of 343.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-indole-2,3-dione is sourced from PubChem (CID 112660476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).