3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole

C13H16BrNO2S — CID 165062393

IUPAC3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole
SMILESCC(C)(C)S(=O)(=O)Cc1cccc2[nH]cc(Br)c12
InChIInChI=1S/C13H16BrNO2S/c1-13(2,3)18(16,17)8-9-5-4-6-11-12(9)10(14)7-15-11/h4-7,15H,8H2,1-3H3
InChIKeyGWFKNHMOMMQJMG-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.64
Rot. Bonds2

About 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole

3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole (PubChem CID 165062393) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole.

Molecular Properties

Compound Name3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole
PubChem CID165062393
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole
SMILESCC(C)(C)S(=O)(=O)Cc1cccc2[nH]cc(Br)c12
InChIInChI=1S/C13H16BrNO2S/c1-13(2,3)18(16,17)8-9-5-4-6-11-12(9)10(14)7-15-11/h4-7,15H,8H2,1-3H3
InChIKeyGWFKNHMOMMQJMG-UHFFFAOYSA-N
XLogP3.64
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole?
The IUPAC name of 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole (CID 165062393) is 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole.
What is the SMILES notation for 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole?
The canonical SMILES for 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole is CC(C)(C)S(=O)(=O)Cc1cccc2[nH]cc(Br)c12.
What is the InChIKey of 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole?
The InChIKey is GWFKNHMOMMQJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-13(2,3)18(16,17)8-9-5-4-6-11-12(9)10(14)7-15-11/h4-7,15H,8H2,1-3H3.
What are the key properties of 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole?
3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole has a molecular weight of 330.25 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(tert-butylsulfonylmethyl)-1H-indole is sourced from PubChem (CID 165062393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).