5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one

C23H24BrNO3 — CID 2968147

IUPAC5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21
InChIInChI=1S/C23H24BrNO3/c1-6-9-25-19-8-7-17(24)11-18(19)23(28,22(25)27)12-20(26)21-15(4)13(2)10-14(3)16(21)5/h6-8,10-11,28H,1,9,12H2,2-5H3
InChIKeySZMKVRVDUMFUAH-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.68
Rot. Bonds5

About 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one

5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one (PubChem CID 2968147) has the molecular formula C23H24BrNO3 and a molecular weight of 442.35 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
PubChem CID2968147
Molecular FormulaC23H24BrNO3
Molecular Weight442.35 g/mol
Exact Mass441.09
IUPAC Name5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21
InChIInChI=1S/C23H24BrNO3/c1-6-9-25-19-8-7-17(24)11-18(19)23(28,22(25)27)12-20(26)21-15(4)13(2)10-14(3)16(21)5/h6-8,10-11,28H,1,9,12H2,2-5H3
InChIKeySZMKVRVDUMFUAH-UHFFFAOYSA-N
XLogP4.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 1255720
3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2957508
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
(3S)-5-bromo-3-hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 1075401
(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-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)-1-prop-2-enylindol-2-one
CID 2057215
(3R)-5-bromo-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 7316061
(3R)-5-bromo-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1302429
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1263920
(3R)-3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 1255540
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one (CID 2968147) is 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one is C=CCN1C(=O)C(O)(CC(=O)c2c(C)c(C)cc(C)c2C)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
The InChIKey is SZMKVRVDUMFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3/c1-6-9-25-19-8-7-17(24)11-18(19)23(28,22(25)27)12-20(26)21-15(4)13(2)10-14(3)16(21)5/h6-8,10-11,28H,1,9,12H2,2-5H3.
What are the key properties of 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one?
5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one has a molecular weight of 442.35 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 2968147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).