6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole

C14H19NO2S — CID 58209228

IUPAC6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole
SMILESCC(C)(C)c1ccc2cc(CS(C)(=O)=O)[nH]c2c1
InChIInChI=1S/C14H19NO2S/c1-14(2,3)11-6-5-10-7-12(9-18(4,16)17)15-13(10)8-11/h5-8,15H,9H2,1-4H3
InChIKeyPDPBQXVDTGRYCF-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.01
Rot. Bonds2

About 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole

6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole (PubChem CID 58209228) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole.

Molecular Properties

Compound Name6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole
PubChem CID58209228
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole
SMILESCC(C)(C)c1ccc2cc(CS(C)(=O)=O)[nH]c2c1
InChIInChI=1S/C14H19NO2S/c1-14(2,3)11-6-5-10-7-12(9-18(4,16)17)15-13(10)8-11/h5-8,15H,9H2,1-4H3
InChIKeyPDPBQXVDTGRYCF-UHFFFAOYSA-N
XLogP3.01
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole?
The IUPAC name of 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole (CID 58209228) is 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole.
What is the SMILES notation for 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole?
The canonical SMILES for 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole is CC(C)(C)c1ccc2cc(CS(C)(=O)=O)[nH]c2c1.
What is the InChIKey of 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole?
The InChIKey is PDPBQXVDTGRYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2,3)11-6-5-10-7-12(9-18(4,16)17)15-13(10)8-11/h5-8,15H,9H2,1-4H3.
What are the key properties of 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole?
6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole has a molecular weight of 265.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(methylsulfonylmethyl)-1H-indole is sourced from PubChem (CID 58209228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).