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Pharmaceutical impurity

1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride

1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride is listed in the pharmaceutical impurity collection. Its represented structure has formula C17H20ClN3O2S and a calculated molecular weight of 365.89 g/mol.

2D chemical structure

N H S O O N H N + C l -

Chemical identity

Catalog name
1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride
Common name
Not available
Chemical name
1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride
CAS
Not available
SMILES
CNS(=O)(=O)CCc1ccc2[nH]cc(-c3cc[n+](C)cc3)c2c1.[Cl-]
InChI
InChI=1S/C17H19N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-6,8-9,11-12,18H,7,10H2,1-2H3;1H
InChIKey
WOKPEBZDZSMBDN-UHFFFAOYSA-N

Record ID: A823dcd2bda68

Computed properties

C17H20ClN3O2S Molecular formula
365.886 g/molMolecular weight
365.0965 DaMonoisotopic exact mass
65.84 ŲTopological polar surface area
-1.2449 Calculated LogP (Wildman–Crippen)
91.4612 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O S 0 5 10 15 20 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight365.88661.66
Calculated LogP (Wildman–Crippen)-1.24496.44
Topological polar surface area65.8446.13
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H20ClN3O2Sdimensionless
Molecular weight365.886g/mol
Monoisotopic exact mass365.0965Da
Topological polar surface area65.84Ų
Calculated LogP (Wildman–Crippen)-1.2449dimensionless
Molar refractivity (Wildman–Crippen)91.4612cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms24count
Heteroatoms7count
Rings3count
Aromatic rings3count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2353fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area147.7324Ų
Valence electrons128count
Radical electrons0count
Bertz complexity934.129index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for 1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride

Qualification and safety assessment of 1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride

Explore toxicological qualification of 1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride and ICH M7 mutagenic impurity assessment of 1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride and acceptable intake and limit justification for 1-Methyl-4-[5-(2-methylsulfamoylethyl)-1H-indol-3-yl]pyridinium Chloride. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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