5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole

C21H21NO2S — CID 175964877

IUPAC5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C#CC(C)(C)C)ccc32)cc1
InChIInChI=1S/C21H21NO2S/c1-16-5-8-19(9-6-16)25(23,24)22-14-12-18-15-17(7-10-20(18)22)11-13-21(2,3)4/h5-10,12,14-15H,1-4H3
InChIKeyUCVMFSZNKUZBFU-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.58
Rot. Bonds2

About 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole

5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 175964877) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID175964877
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C#CC(C)(C)C)ccc32)cc1
InChIInChI=1S/C21H21NO2S/c1-16-5-8-19(9-6-16)25(23,24)22-14-12-18-15-17(7-10-20(18)22)11-13-21(2,3)4/h5-10,12,14-15H,1-4H3
InChIKeyUCVMFSZNKUZBFU-UHFFFAOYSA-N
XLogP4.58
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole 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-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
2-methyl-4-[1-(4-methylphenyl)sulfonylindol-5-yl]butan-2-amine
CID 138685100
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
5-indol-1-yl-1-(4-methylphenyl)sulfonylindole
CID 177408616
1-(4-ethylphenyl)sulfonylindole-5-carbonitrile
CID 46890868
5-[(E)-but-1-enyl]-1-(4-methylphenyl)sulfonylindole;bis(carbon dioxide);5-ethenyl-1-(4-methylphenyl)sulfonylindole
CID 158395307
1-chloro-3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]propan-2-ol
CID 168637603
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
CID 167504687
5-(3-bicyclo[3.1.0]hex-2-enyl)-1-(4-methylphenyl)sulfonylindole
CID 134963234
5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
CID 174618464
N,5-dimethyl-1-[[1-(4-methylphenyl)sulfonylindol-5-yl]methyl]pyrazole-3-carboxamide
CID 167263148

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole (CID 175964877) is 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2ccc3cc(C#CC(C)(C)C)ccc32)cc1.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is UCVMFSZNKUZBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-16-5-8-19(9-6-16)25(23,24)22-14-12-18-15-17(7-10-20(18)22)11-13-21(2,3)4/h5-10,12,14-15H,1-4H3.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole?
5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 351.47 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 175964877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).