(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one

C11H10BrNO3 — CID 752249

IUPAC(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2-4,16H,5H2,1H3,(H,13,15)/t11-/m0/s1
InChIKeyJIEOWMKDHNNNHF-NSHDSACASA-N
MW284.11 g/mol
LogP1.57
Rot. Bonds2

About (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one

(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one (PubChem CID 752249) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
PubChem CID752249
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
SMILESCC(=O)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2-4,16H,5H2,1H3,(H,13,15)/t11-/m0/s1
InChIKeyJIEOWMKDHNNNHF-NSHDSACASA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
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(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
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(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1H-indol-2-one
CID 1328583
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2796418
5-bromo-3-hydroxy-3-prop-2-enyl-1H-indol-2-one
CID 12982620
5-bromo-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]-1H-indol-2-one
CID 3782803
5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2957423
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 2898684
(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
CID 40944624
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
5-bromo-3-hydroxy-3-[2-(2-methyl-5-propan-2-ylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 2938310
(3R)-5-bromo-3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1H-indol-2-one
CID 1320119

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one (CID 752249) is (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one is CC(=O)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one?
The InChIKey is JIEOWMKDHNNNHF-NSHDSACASA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2-4,16H,5H2,1H3,(H,13,15)/t11-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one?
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one has a molecular weight of 284.11 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one is sourced from PubChem (CID 752249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).