5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one

C26H24BrNO4 — CID 3262825

IUPAC5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C26H24BrNO4/c1-16-4-5-17(2)19(12-16)15-28-23-11-8-20(27)13-22(23)26(31,25(28)30)14-24(29)18-6-9-21(32-3)10-7-18/h4-13,31H,14-15H2,1-3H3
InChIKeyPHHDTYCQMGKNHJ-UHFFFAOYSA-N
MW494.39 g/mol
LogP5.08
Rot. Bonds6

About 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one

5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one (PubChem CID 3262825) has the molecular formula C26H24BrNO4 and a molecular weight of 494.39 g/mol. Its IUPAC name is 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
PubChem CID3262825
Molecular FormulaC26H24BrNO4
Molecular Weight494.39 g/mol
Exact Mass493.09
IUPAC Name5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)CC2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)cc1
InChIInChI=1S/C26H24BrNO4/c1-16-4-5-17(2)19(12-16)15-28-23-11-8-20(27)13-22(23)26(31,25(28)30)14-24(29)18-6-9-21(32-3)10-7-18/h4-13,31H,14-15H2,1-3H3
InChIKeyPHHDTYCQMGKNHJ-UHFFFAOYSA-N
XLogP5.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 41145196
(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
1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 17077705
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-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878286
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40878298
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
(3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 41145203
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 40878389
methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 5309295
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
CID 1425811

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one (CID 3262825) is 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one is COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cc(C)ccc3C)c3ccc(Br)cc32)cc1.
What is the InChIKey of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is PHHDTYCQMGKNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO4/c1-16-4-5-17(2)19(12-16)15-28-23-11-8-20(27)13-22(23)26(31,25(28)30)14-24(29)18-6-9-21(32-3)10-7-18/h4-13,31H,14-15H2,1-3H3.
What are the key properties of 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one?
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 494.39 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 3262825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).