methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate

C20H18BrNO5 — CID 5309295

IUPACmethyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H18BrNO5/c1-12-3-5-13(6-4-12)17(23)10-20(26)15-9-14(21)7-8-16(15)22(19(20)25)11-18(24)27-2/h3-9,26H,10-11H2,1-2H3
InChIKeyTXRCCSOLOJKLNZ-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate

methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate (PubChem CID 5309295) has the molecular formula C20H18BrNO5 and a molecular weight of 432.27 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
PubChem CID5309295
Molecular FormulaC20H18BrNO5
Molecular Weight432.27 g/mol
Exact Mass431.04
IUPAC Namemethyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21
InChIInChI=1S/C20H18BrNO5/c1-12-3-5-13(6-4-12)17(23)10-20(26)15-9-14(21)7-8-16(15)22(19(20)25)11-18(24)27-2/h3-9,26H,10-11H2,1-2H3
InChIKeyTXRCCSOLOJKLNZ-UHFFFAOYSA-N
XLogP2.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 5309462
(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41290451
(3R)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281241
(3S)-5-bromo-1-ethyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 7281242
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3262825
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
CID 1425811
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
butyl 2-[(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 41290460
5-bromo-1-ethyl-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077572
methyl 2-[(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 2189265
methyl 2-[(3S)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1079356
(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1300345

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate (CID 5309295) is methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate is COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21.
What is the InChIKey of methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
The InChIKey is TXRCCSOLOJKLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO5/c1-12-3-5-13(6-4-12)17(23)10-20(26)15-9-14(21)7-8-16(15)22(19(20)25)11-18(24)27-2/h3-9,26H,10-11H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate?
methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate has a molecular weight of 432.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 5309295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).