(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

C27H26BrNO3 — CID 27522874

IUPAC(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C27H26BrNO3/c1-26(2,3)20-11-9-19(10-12-20)24(30)16-27(32)22-15-21(28)13-14-23(22)29(25(27)31)17-18-7-5-4-6-8-18/h4-15,32H,16-17H2,1-3H3/t27-/m1/s1
InChIKeyBZDUNFOMNOPXKN-HHHXNRCGSA-N
MW492.41 g/mol
LogP5.75
Rot. Bonds5

About (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one

(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 27522874) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID27522874
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Name(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESCC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C27H26BrNO3/c1-26(2,3)20-11-9-19(10-12-20)24(30)16-27(32)22-15-21(28)13-14-23(22)29(25(27)31)17-18-7-5-4-6-8-18/h4-15,32H,16-17H2,1-3H3/t27-/m1/s1
InChIKeyBZDUNFOMNOPXKN-HHHXNRCGSA-N
XLogP5.75
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 ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 41290451
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
(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
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
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)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl]indol-2-one
CID 40874559
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
CID 1425811
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077809

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 27522874) is (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is CC(C)(C)c1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1.
What is the InChIKey of (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is BZDUNFOMNOPXKN-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-26(2,3)20-11-9-19(10-12-20)24(30)16-27(32)22-15-21(28)13-14-23(22)29(25(27)31)17-18-7-5-4-6-8-18/h4-15,32H,16-17H2,1-3H3/t27-/m1/s1.
What are the key properties of (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one?
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 492.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 27522874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).