(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one

C24H19Br2NO3 — CID 124536071

IUPAC(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Br)cc1
InChIInChI=1S/C24H19Br2NO3/c25-18-8-6-17(7-9-18)22(28)15-24(30)20-14-19(26)10-11-21(20)27(23(24)29)13-12-16-4-2-1-3-5-16/h1-11,14,30H,12-13,15H2/t24-/m0/s1
InChIKeyWXSONZIRWKHYCB-DEOSSOPVSA-N
MW529.23 g/mol
LogP5.26
Rot. Bonds6

About (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one

(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (PubChem CID 124536071) has the molecular formula C24H19Br2NO3 and a molecular weight of 529.23 g/mol. Its IUPAC name is (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
PubChem CID124536071
Molecular FormulaC24H19Br2NO3
Molecular Weight529.23 g/mol
Exact Mass526.97
IUPAC Name(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Br)cc1
InChIInChI=1S/C24H19Br2NO3/c25-18-8-6-17(7-9-18)22(28)15-24(30)20-14-19(26)10-11-21(20)27(23(24)29)13-12-16-4-2-1-3-5-16/h1-11,14,30H,12-13,15H2/t24-/m0/s1
InChIKeyWXSONZIRWKHYCB-DEOSSOPVSA-N
XLogP5.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.23
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 27522889
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891
3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(2-phenylethyl)indol-2-one
CID 2908541
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 2909994

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The IUPAC name of (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one (CID 124536071) is (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one is O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc(Br)cc1.
What is the InChIKey of (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
The InChIKey is WXSONZIRWKHYCB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H19Br2NO3/c25-18-8-6-17(7-9-18)22(28)15-24(30)20-14-19(26)10-11-21(20)27(23(24)29)13-12-16-4-2-1-3-5-16/h1-11,14,30H,12-13,15H2/t24-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one?
(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one has a molecular weight of 529.23 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 124536071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).