(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one

C27H26BrNO3 — CID 40874559

IUPAC(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1C
InChIInChI=1S/C27H26BrNO3/c1-16-12-17(2)19(4)25(18(16)3)24(30)14-27(32)22-13-21(28)10-11-23(22)29(26(27)31)15-20-8-6-5-7-9-20/h5-13,32H,14-15H2,1-4H3/t27-/m0/s1
InChIKeySJSCYJZGWZAJCI-MHZLTWQESA-N
MW492.41 g/mol
LogP5.69
Rot. Bonds5

About (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one

(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one (PubChem CID 40874559) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
PubChem CID40874559
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Name(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
SMILESCc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1C
InChIInChI=1S/C27H26BrNO3/c1-16-12-17(2)19(4)25(18(16)3)24(30)14-27(32)22-13-21(28)10-11-23(22)29(26(27)31)15-20-8-6-5-7-9-20/h5-13,32H,14-15H2,1-4H3/t27-/m0/s1
InChIKeySJSCYJZGWZAJCI-MHZLTWQESA-N
XLogP5.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one with MolForge

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Related Compounds

1-benzyl-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 2957228
1-benzyl-5-bromo-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4586156
5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]-1-prop-2-enylindol-2-one
CID 2968147
5-chloro-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 3753685
(3R)-1-benzyl-5-bromo-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1255841
(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
1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]indol-2-one
CID 3883654
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
1-benzyl-5-bromo-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 3587004
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
(3S)-1-benzyl-5-chloro-3-hydroxy-3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]indol-2-one
CID 40874914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one (CID 40874559) is (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one is Cc1cc(C)c(C)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1C.
What is the InChIKey of (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
The InChIKey is SJSCYJZGWZAJCI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-16-12-17(2)19(4)25(18(16)3)24(30)14-27(32)22-13-21(28)10-11-23(22)29(26(27)31)15-20-8-6-5-7-9-20/h5-13,32H,14-15H2,1-4H3/t27-/m0/s1.
What are the key properties of (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one?
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one has a molecular weight of 492.41 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one is sourced from PubChem (CID 40874559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).