3-methyl-1-(4-methylsulfonylbutyl)indole

C14H19NO2S — CID 143998843

IUPAC3-methyl-1-(4-methylsulfonylbutyl)indole
SMILESCc1cn(CCCCS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C14H19NO2S/c1-12-11-15(9-5-6-10-18(2,16)17)14-8-4-3-7-13(12)14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyRFGBIMDFLMYPOC-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.77
Rot. Bonds5

About 3-methyl-1-(4-methylsulfonylbutyl)indole

3-methyl-1-(4-methylsulfonylbutyl)indole (PubChem CID 143998843) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-methyl-1-(4-methylsulfonylbutyl)indole.

Molecular Properties

Compound Name3-methyl-1-(4-methylsulfonylbutyl)indole
PubChem CID143998843
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-methyl-1-(4-methylsulfonylbutyl)indole
SMILESCc1cn(CCCCS(C)(=O)=O)c2ccccc12
InChIInChI=1S/C14H19NO2S/c1-12-11-15(9-5-6-10-18(2,16)17)14-8-4-3-7-13(12)14/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyRFGBIMDFLMYPOC-UHFFFAOYSA-N
XLogP2.77
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylsulfonylbutyl)indole?
The IUPAC name of 3-methyl-1-(4-methylsulfonylbutyl)indole (CID 143998843) is 3-methyl-1-(4-methylsulfonylbutyl)indole.
What is the SMILES notation for 3-methyl-1-(4-methylsulfonylbutyl)indole?
The canonical SMILES for 3-methyl-1-(4-methylsulfonylbutyl)indole is Cc1cn(CCCCS(C)(=O)=O)c2ccccc12.
What is the InChIKey of 3-methyl-1-(4-methylsulfonylbutyl)indole?
The InChIKey is RFGBIMDFLMYPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-12-11-15(9-5-6-10-18(2,16)17)14-8-4-3-7-13(12)14/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylsulfonylbutyl)indole?
3-methyl-1-(4-methylsulfonylbutyl)indole has a molecular weight of 265.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylsulfonylbutyl)indole is sourced from PubChem (CID 143998843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).