[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate

C20H19Br2NO5S — CID 146458776

IUPAC[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate
SMILESCCCCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccc(Br)cc2)c2ccc(Br)cc21
InChIInChI=1S/C20H19Br2NO5S/c1-3-4-11-20(28-13(2)24)17-12-15(22)7-10-18(17)23(19(20)25)29(26,27)16-8-5-14(21)6-9-16/h5-10,12H,3-4,11H2,1-2H3
InChIKeyMWUUXLDHQBCJPS-UHFFFAOYSA-N
MW545.25 g/mol
LogP4.90
Rot. Bonds6

About [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate

[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate (PubChem CID 146458776) has the molecular formula C20H19Br2NO5S and a molecular weight of 545.25 g/mol. Its IUPAC name is [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate.

Molecular Properties

Compound Name[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate
PubChem CID146458776
Molecular FormulaC20H19Br2NO5S
Molecular Weight545.25 g/mol
Exact Mass542.94
IUPAC Name[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate
SMILESCCCCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccc(Br)cc2)c2ccc(Br)cc21
InChIInChI=1S/C20H19Br2NO5S/c1-3-4-11-20(28-13(2)24)17-12-15(22)7-10-18(17)23(19(20)25)29(26,27)16-8-5-14(21)6-9-16/h5-10,12H,3-4,11H2,1-2H3
InChIKeyMWUUXLDHQBCJPS-UHFFFAOYSA-N
XLogP4.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.25
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzenesulfonyl)-5-bromo-2-oxo-3-(3-oxobutyl)indol-3-yl] acetate
CID 134820900
(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate
CID 146458826
5-bromo-3-(diiodomethyl)-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-one
CID 102202490
5'-bromo-1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889670
5-bromo-3,3-dimethyl-1-(2-oxopropyl)indol-2-one
CID 170376462
2,7-dibromo-9,9-dibutyl-10-hexylacridine
CID 68763521
5'-bromo-1'-butylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9177575
5-bromo-1-(hydroxymethyl)-3,3-dimethylindol-2-one
CID 58031734
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938835
N-butyl-1,3,3-trimethyl-2-oxoindole-5-sulfonamide
CID 22582606

Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate?
The IUPAC name of [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate (CID 146458776) is [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate.
What is the SMILES notation for [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate?
The canonical SMILES for [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate is CCCCC1(OC(C)=O)C(=O)N(S(=O)(=O)c2ccc(Br)cc2)c2ccc(Br)cc21.
What is the InChIKey of [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate?
The InChIKey is MWUUXLDHQBCJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2NO5S/c1-3-4-11-20(28-13(2)24)17-12-15(22)7-10-18(17)23(19(20)25)29(26,27)16-8-5-14(21)6-9-16/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate?
[5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate has a molecular weight of 545.25 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-(4-bromophenyl)sulfonyl-3-butyl-2-oxoindol-3-yl] acetate is sourced from PubChem (CID 146458776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).