[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate

C20H18BrNO6S — CID 134820900

IUPAC[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate
SMILESCC(=O)CCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H18BrNO6S/c1-13(23)10-11-20(28-14(2)24)17-12-15(21)8-9-18(17)22(19(20)25)29(26,27)16-6-4-3-5-7-16/h3-9,12H,10-11H2,1-2H3
InChIKeyDJZPJEUXGWFDDE-UHFFFAOYSA-N
MW480.34 g/mol
LogP3.31
Rot. Bonds6

About [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate

[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate (PubChem CID 134820900) has the molecular formula C20H18BrNO6S and a molecular weight of 480.34 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate
PubChem CID134820900
Molecular FormulaC20H18BrNO6S
Molecular Weight480.34 g/mol
Exact Mass479.00
IUPAC Name[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate
SMILESCC(=O)CCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C20H18BrNO6S/c1-13(23)10-11-20(28-14(2)24)17-12-15(21)8-9-18(17)22(19(20)25)29(26,27)16-6-4-3-5-7-16/h3-9,12H,10-11H2,1-2H3
InChIKeyDJZPJEUXGWFDDE-UHFFFAOYSA-N
XLogP3.31
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate?
The IUPAC name of [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate (CID 134820900) is [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate.
What is the SMILES notation for [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate?
The canonical SMILES for [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate is CC(=O)CCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate?
The InChIKey is DJZPJEUXGWFDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO6S/c1-13(23)10-11-20(28-14(2)24)17-12-15(21)8-9-18(17)22(19(20)25)29(26,27)16-6-4-3-5-7-16/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate?
[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate has a molecular weight of 480.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate is sourced from PubChem (CID 134820900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).