3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole

C22H21NO2SSe — CID 102407362

IUPAC3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC(C)([Se]c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H21NO2SSe/c1-17-12-14-18(15-13-17)26(24,25)23-16-22(2,20-10-6-7-11-21(20)23)27-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3
InChIKeyYRKPDTRFSDTVJU-UHFFFAOYSA-N
MW442.44 g/mol
LogP3.45
Rot. Bonds4

About 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole

3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole (PubChem CID 102407362) has the molecular formula C22H21NO2SSe and a molecular weight of 442.44 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
PubChem CID102407362
Molecular FormulaC22H21NO2SSe
Molecular Weight442.44 g/mol
Exact Mass443.05
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC(C)([Se]c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H21NO2SSe/c1-17-12-14-18(15-13-17)26(24,25)23-16-22(2,20-10-6-7-11-21(20)23)27-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3
InChIKeyYRKPDTRFSDTVJU-UHFFFAOYSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole 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

4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
CID 139187922
1-(4-methoxyphenyl)sulfonyl-3,3-dimethyl-2H-indole
CID 110669474
1'-benzyl-5'-methylidene-1-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-piperidine]
CID 15507651
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
4-(2-ethenylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ol
CID 164665252
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole (CID 102407362) is 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole is Cc1ccc(S(=O)(=O)N2CC(C)([Se]c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole?
The InChIKey is YRKPDTRFSDTVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2SSe/c1-17-12-14-18(15-13-17)26(24,25)23-16-22(2,20-10-6-7-11-21(20)23)27-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole?
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole has a molecular weight of 442.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole is sourced from PubChem (CID 102407362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).