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

C14H16BrNO4S — CID 106726046

IUPAC6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
SMILESCC(C)(C)S(=O)(=O)CCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO4S/c1-14(2,3)21(19,20)7-6-16-11-8-9(15)4-5-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3
InChIKeyZJDCLFYMVMUYJK-UHFFFAOYSA-N
MW374.26 g/mol
LogP2.19
Rot. Bonds3

About 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione

6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione (PubChem CID 106726046) has the molecular formula C14H16BrNO4S and a molecular weight of 374.26 g/mol. Its IUPAC name is 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione.

Molecular Properties

Compound Name6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
PubChem CID106726046
Molecular FormulaC14H16BrNO4S
Molecular Weight374.26 g/mol
Exact Mass373.00
IUPAC Name6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione
SMILESCC(C)(C)S(=O)(=O)CCN1C(=O)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C14H16BrNO4S/c1-14(2,3)21(19,20)7-6-16-11-8-9(15)4-5-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3
InChIKeyZJDCLFYMVMUYJK-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'}

Analyze 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
The IUPAC name of 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione (CID 106726046) is 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione.
What is the SMILES notation for 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
The canonical SMILES for 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione is CC(C)(C)S(=O)(=O)CCN1C(=O)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
The InChIKey is ZJDCLFYMVMUYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4S/c1-14(2,3)21(19,20)7-6-16-11-8-9(15)4-5-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione?
6-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 6-bromo-1-(2-tert-butylsulfonylethyl)indole-2,3-dione is sourced from PubChem (CID 106726046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).