5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one

C18H18BrNO3S — CID 5235892

IUPAC5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
SMILESCCCN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21
InChIInChI=1S/C18H18BrNO3S/c1-3-8-20-14-6-5-12(19)9-13(14)18(23,17(20)22)10-15(21)16-7-4-11(2)24-16/h4-7,9,23H,3,8,10H2,1-2H3
InChIKeyGMIWJMVYDJPENY-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.04
Rot. Bonds5

About 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one

5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one (PubChem CID 5235892) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
PubChem CID5235892
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
SMILESCCCN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21
InChIInChI=1S/C18H18BrNO3S/c1-3-8-20-14-6-5-12(19)9-13(14)18(23,17(20)22)10-15(21)16-7-4-11(2)24-16/h4-7,9,23H,3,8,10H2,1-2H3
InChIKeyGMIWJMVYDJPENY-UHFFFAOYSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 3625359
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 7275939
(3R)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7013573
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 40873799
(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7281039
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710
(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 1425708
5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-propylindol-2-one
CID 4637449

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one (CID 5235892) is 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one is CCCN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one?
The InChIKey is GMIWJMVYDJPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-3-8-20-14-6-5-12(19)9-13(14)18(23,17(20)22)10-15(21)16-7-4-11(2)24-16/h4-7,9,23H,3,8,10H2,1-2H3.
What are the key properties of 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one?
5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one has a molecular weight of 408.32 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one is sourced from PubChem (CID 5235892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).