(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

C28H28BrNO3 — CID 41290451

IUPAC(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C28H28BrNO3/c1-18-5-7-19(8-6-18)17-30-24-14-13-22(29)15-23(24)28(33,26(30)32)16-25(31)20-9-11-21(12-10-20)27(2,3)4/h5-15,33H,16-17H2,1-4H3/t28-/m0/s1
InChIKeyKTOPMCMVVJJZRY-NDEPHWFRSA-N
MW506.44 g/mol
LogP6.06
Rot. Bonds5

About (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one

(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (PubChem CID 41290451) has the molecular formula C28H28BrNO3 and a molecular weight of 506.44 g/mol. Its IUPAC name is (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
PubChem CID41290451
Molecular FormulaC28H28BrNO3
Molecular Weight506.44 g/mol
Exact Mass505.13
IUPAC Name(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
SMILESCc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc32)cc1
InChIInChI=1S/C28H28BrNO3/c1-18-5-7-19(8-6-18)17-30-24-14-13-22(29)15-23(24)28(33,26(30)32)16-25(31)20-9-11-21(12-10-20)27(2,3)4/h5-15,33H,16-17H2,1-4H3/t28-/m0/s1
InChIKeyKTOPMCMVVJJZRY-NDEPHWFRSA-N
XLogP6.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one with MolForge

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Related Compounds

(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077849
(3R)-5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(naphthalen-2-ylmethyl)indol-2-one
CID 1425811
5-bromo-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxopropyl)indol-2-one
CID 6499706
5-bromo-1-[(4-bromophenyl)methyl]-3-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 17077848
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 17077809
1-benzyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-chloro-3-hydroxyindol-2-one
CID 15999842
5-bromo-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 17077782
5-bromo-3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 17077780
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
methyl 2-[5-bromo-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 5309295

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The IUPAC name of (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one (CID 41290451) is (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
The InChIKey is KTOPMCMVVJJZRY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28BrNO3/c1-18-5-7-19(8-6-18)17-30-24-14-13-22(29)15-23(24)28(33,26(30)32)16-25(31)20-9-11-21(12-10-20)27(2,3)4/h5-15,33H,16-17H2,1-4H3/t28-/m0/s1.
What are the key properties of (3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one?
(3S)-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one has a molecular weight of 506.44 g/mol, XLogP of 6.06, 5 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-tert-butylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one is sourced from PubChem (CID 41290451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).