[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide

C22H28BrN3O3S — CID 177360683

IUPAC[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)C1c2cc(C#N)ccc2N(S(=O)(=O)c2ccc(C)cc2)C1O.[Br-]
InChIInChI=1S/C22H28N3O3S.BrH/c1-5-25(6-2,7-3)21-19-14-17(15-23)10-13-20(19)24(22(21)26)29(27,28)18-11-8-16(4)9-12-18;/h8-14,21-22,26H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyPJBZVZVQXSOGSP-UHFFFAOYSA-M
MW494.46 g/mol
LogP0.32
Rot. Bonds6

About [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide

[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide (PubChem CID 177360683) has the molecular formula C22H28BrN3O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide.

Molecular Properties

Compound Name[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide
PubChem CID177360683
Molecular FormulaC22H28BrN3O3S
Molecular Weight494.46 g/mol
Exact Mass493.10
IUPAC Name[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide
SMILESCC[N+](CC)(CC)C1c2cc(C#N)ccc2N(S(=O)(=O)c2ccc(C)cc2)C1O.[Br-]
InChIInChI=1S/C22H28N3O3S.BrH/c1-5-25(6-2,7-3)21-19-14-17(15-23)10-13-20(19)24(22(21)26)29(27,28)18-11-8-16(4)9-12-18;/h8-14,21-22,26H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyPJBZVZVQXSOGSP-UHFFFAOYSA-M
XLogP0.32
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
CID 177360691
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
2-hydroxy-3-(N-methylanilino)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 177360706
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
(3aS,4R,9bR)-4-ethyl-5-(4-methylphenyl)sulfonyl-1,2,3,3a,4,9b-hexahydropyrrolo[3,2-c]quinolin-8-ol
CID 11349284
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
1-(4-methylphenyl)sulfonyl-4-phenylsulfanyl-2H-quinoline-6-carbonitrile
CID 71604782
(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 177386607
4-[6-(4-cyanophenyl)-1,4-bis-(4-methylphenyl)sulfonyl-1,2,4,5-tetrazin-3-yl]benzonitrile
CID 102109815
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide?
The IUPAC name of [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide (CID 177360683) is [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide.
What is the SMILES notation for [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide?
The canonical SMILES for [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide is CC[N+](CC)(CC)C1c2cc(C#N)ccc2N(S(=O)(=O)c2ccc(C)cc2)C1O.[Br-].
What is the InChIKey of [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide?
The InChIKey is PJBZVZVQXSOGSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N3O3S.BrH/c1-5-25(6-2,7-3)21-19-14-17(15-23)10-13-20(19)24(22(21)26)29(27,28)18-11-8-16(4)9-12-18;/h8-14,21-22,26H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide?
[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide has a molecular weight of 494.46 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide is sourced from PubChem (CID 177360683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).