1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one

C26H24BrNO3 — CID 3883654

IUPAC1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
SMILESCC(C)c1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C26H24BrNO3/c1-17(2)19-8-10-20(11-9-19)24(29)15-26(31)22-14-21(27)12-13-23(22)28(25(26)30)16-18-6-4-3-5-7-18/h3-14,17,31H,15-16H2,1-2H3
InChIKeyDNOOATXXIZSAIJ-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.58
Rot. Bonds6

About 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one

1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one (PubChem CID 3883654) has the molecular formula C26H24BrNO3 and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
PubChem CID3883654
Molecular FormulaC26H24BrNO3
Molecular Weight478.39 g/mol
Exact Mass477.09
IUPAC Name1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
SMILESCC(C)c1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C26H24BrNO3/c1-17(2)19-8-10-20(11-9-19)24(29)15-26(31)22-14-21(27)12-13-23(22)28(25(26)30)16-18-6-4-3-5-7-18/h3-14,17,31H,15-16H2,1-2H3
InChIKeyDNOOATXXIZSAIJ-UHFFFAOYSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 1216198
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
CID 1425811
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077809
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
(3S)-3-[2-(4-aminophenyl)-2-oxoethyl]-5-bromo-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 7106602

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?
The IUPAC name of 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one (CID 3883654) is 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one.
What is the SMILES notation for 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?
The canonical SMILES for 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one is CC(C)c1ccc(C(=O)CC2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?
The InChIKey is DNOOATXXIZSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO3/c1-17(2)19-8-10-20(11-9-19)24(29)15-26(31)22-14-21(27)12-13-23(22)28(25(26)30)16-18-6-4-3-5-7-18/h3-14,17,31H,15-16H2,1-2H3.
What are the key properties of 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one?
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one has a molecular weight of 478.39 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 3883654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).