triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide

C21H29BrN2O3S — CID 177360711

IUPACtriethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
SMILESCC[N+](CC)(CC)C1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1O.[Br-]
InChIInChI=1S/C21H29N2O3S.BrH/c1-5-23(6-2,7-3)20-18-10-8-9-11-19(18)22(21(20)24)27(25,26)17-14-12-16(4)13-15-17;/h8-15,20-21,24H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyJDHZKSXBGGNRCH-UHFFFAOYSA-M
MW469.45 g/mol
LogP0.44
Rot. Bonds6

About triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide

triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide (PubChem CID 177360711) has the molecular formula C21H29BrN2O3S and a molecular weight of 469.45 g/mol. Its IUPAC name is triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
PubChem CID177360711
Molecular FormulaC21H29BrN2O3S
Molecular Weight469.45 g/mol
Exact Mass468.11
IUPAC Nametriethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
SMILESCC[N+](CC)(CC)C1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1O.[Br-]
InChIInChI=1S/C21H29N2O3S.BrH/c1-5-23(6-2,7-3)20-18-10-8-9-11-19(18)22(21(20)24)27(25,26)17-14-12-16(4)13-15-17;/h8-15,20-21,24H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyJDHZKSXBGGNRCH-UHFFFAOYSA-M
XLogP0.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-cyano-2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]-triethylazanium bromide
CID 177360683
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-5-nitro-2,3-dihydroindol-3-yl]azanium
CID 177360691
(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
2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
CID 92905380
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
2-methyl-1-(4-methylphenyl)sulfonyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
CID 588949
2-[(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-phenylbenzoyl)-2,3-dihydroindol-3-yl]-1-phenylethanone
CID 132916669

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide?
The IUPAC name of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide (CID 177360711) is triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide.
What is the SMILES notation for triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide?
The canonical SMILES for triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide is CC[N+](CC)(CC)C1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C1O.[Br-].
What is the InChIKey of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide?
The InChIKey is JDHZKSXBGGNRCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29N2O3S.BrH/c1-5-23(6-2,7-3)20-18-10-8-9-11-19(18)22(21(20)24)27(25,26)17-14-12-16(4)13-15-17;/h8-15,20-21,24H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide?
triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide has a molecular weight of 469.45 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide is sourced from PubChem (CID 177360711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).