(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one

C16H12BrNO3 — CID 785764

IUPAC(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
SMILESO=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C16H12BrNO3/c17-11-6-7-13-12(8-11)16(21,15(20)18-13)9-14(19)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,18,20)/t16-/m1/s1
InChIKeyHDJIGQVKYKULKF-MRXNPFEDSA-N
MW346.18 g/mol
LogP2.86
Rot. Bonds3

About (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one

(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one (PubChem CID 785764) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
PubChem CID785764
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
SMILESO=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccccc1
InChIInChI=1S/C16H12BrNO3/c17-11-6-7-13-12(8-11)16(21,15(20)18-13)9-14(19)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,18,20)/t16-/m1/s1
InChIKeyHDJIGQVKYKULKF-MRXNPFEDSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
(3R)-3-hydroxy-5-methyl-3-phenacyl-1H-indol-2-one
CID 682358
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765
5-bromo-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]-1H-indol-2-one
CID 3782803
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 2898684
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2059550
(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
CID 40944624
(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-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2957423

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one (CID 785764) is (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one is O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccccc1.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one?
The InChIKey is HDJIGQVKYKULKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-11-6-7-13-12(8-11)16(21,15(20)18-13)9-14(19)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,18,20)/t16-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one?
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one has a molecular weight of 346.18 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one is sourced from PubChem (CID 785764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).