(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one

C21H22BrNO3 — CID 7281227

IUPAC(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(C)C)cc1C(=O)C[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C21H22BrNO3/c1-12(2)14-6-5-13(3)16(9-14)19(24)11-21(26)17-10-15(22)7-8-18(17)23(4)20(21)25/h5-10,12,26H,11H2,1-4H3/t21-/m0/s1
InChIKeyMGUPTOVINLYAAS-NRFANRHFSA-N
MW416.32 g/mol
LogP4.32
Rot. Bonds4

About (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one

(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one (PubChem CID 7281227) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
PubChem CID7281227
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C(C)C)cc1C(=O)C[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21
InChIInChI=1S/C21H22BrNO3/c1-12(2)14-6-5-13(3)16(9-14)19(24)11-21(26)17-10-15(22)7-8-18(17)23(4)20(21)25/h5-10,12,26H,11H2,1-4H3/t21-/m0/s1
InChIKeyMGUPTOVINLYAAS-NRFANRHFSA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 957730
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 5308874
5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 2938310
(3R)-5-bromo-3-hydroxy-1-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 7281230
5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17138995
(3S)-5-bromo-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 40874742
(3R)-1-butyl-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one
CID 7334093
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-methylprop-2-enyl)indol-2-one
CID 102579901
(3S)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-[(2-methyl-5-propan-2-ylphenyl)methyl]indol-2-one
CID 1425751
5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 66523028
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 95731348
(3R)-5-bromo-3-hydroxy-1-methyl-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7410847

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one (CID 7281227) is (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one is Cc1ccc(C(C)C)cc1C(=O)C[C@@]1(O)C(=O)N(C)c2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
The InChIKey is MGUPTOVINLYAAS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-12(2)14-6-5-13(3)16(9-14)19(24)11-21(26)17-10-15(22)7-8-18(17)23(4)20(21)25/h5-10,12,26H,11H2,1-4H3/t21-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one?
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one has a molecular weight of 416.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 7281227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).