(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one

C22H22BrNO3 — CID 1255720

IUPAC(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrNO3/c1-5-8-24-19-7-6-16(23)11-18(19)22(27,21(24)26)12-20(25)17-10-14(3)13(2)9-15(17)4/h5-7,9-11,27H,1,8,12H2,2-4H3/t22-/m1/s1
InChIKeyJUFQHHYIILHTID-JOCHJYFZSA-N
MW428.33 g/mol
LogP4.37
Rot. Bonds5

About (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one

(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one (PubChem CID 1255720) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
PubChem CID1255720
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21
InChIInChI=1S/C22H22BrNO3/c1-5-8-24-19-7-6-16(23)11-18(19)22(27,21(24)26)12-20(25)17-10-14(3)13(2)9-15(17)4/h5-7,9-11,27H,1,8,12H2,2-4H3/t22-/m1/s1
InChIKeyJUFQHHYIILHTID-JOCHJYFZSA-N
XLogP4.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one with MolForge

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Related Compounds

5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2968147
(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 7316061
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 1266799
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1302429
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
(3R)-5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 2057215
(3R)-5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1300345
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 41145196
3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2957508
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one (CID 1255720) is (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
The InChIKey is JUFQHHYIILHTID-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-5-8-24-19-7-6-16(23)11-18(19)22(27,21(24)26)12-20(25)17-10-14(3)13(2)9-15(17)4/h5-7,9-11,27H,1,8,12H2,2-4H3/t22-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one has a molecular weight of 428.33 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 1255720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).