5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione

C14H16BrNO4S — CID 106726034

IUPAC5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
SMILESCC(C)(C)S(=O)(=O)CCN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO4S/c1-14(2,3)21(19,20)7-6-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3
InChIKeyOUHUAJWBIHWLQJ-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.19
Rot. Bonds3

About 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione

5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione (PubChem CID 106726034) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
PubChem CID106726034
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
SMILESCC(C)(C)S(=O)(=O)CCN1C(=O)C(=O)c2cc(Br)ccc21
InChIInChI=1S/C14H16BrNO4S/c1-14(2,3)21(19,20)7-6-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3
InChIKeyOUHUAJWBIHWLQJ-UHFFFAOYSA-N
XLogP2.19
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione (CID 106726034) is 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione is CC(C)(C)S(=O)(=O)CCN1C(=O)C(=O)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
The InChIKey is OUHUAJWBIHWLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-14(2,3)21(19,20)7-6-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione has a molecular weight of 374.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 106726034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).