5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one

C16H11BrN2O5 — CID 2898684

IUPAC5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11BrN2O5/c17-10-3-6-13-12(7-10)16(22,15(21)18-13)8-14(20)9-1-4-11(5-2-9)19(23)24/h1-7,22H,8H2,(H,18,21)
InChIKeyZODUKHPKEPULJR-UHFFFAOYSA-N
MW391.18 g/mol
LogP2.77
Rot. Bonds4

About 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one

5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 2898684) has the molecular formula C16H11BrN2O5 and a molecular weight of 391.18 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID2898684
Molecular FormulaC16H11BrN2O5
Molecular Weight391.18 g/mol
Exact Mass389.99
IUPAC Name5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11BrN2O5/c17-10-3-6-13-12(7-10)16(22,15(21)18-13)8-14(20)9-1-4-11(5-2-9)19(23)24/h1-7,22H,8H2,(H,18,21)
InChIKeyZODUKHPKEPULJR-UHFFFAOYSA-N
XLogP2.77
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-fluoro-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502316
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
5-bromo-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]-1H-indol-2-one
CID 3782803
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
(3S)-5-bromo-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indol-2-one
CID 40944624
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2796418
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-5-nitro-1H-indol-2-one
CID 2966203
3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1H-indol-2-one
CID 1328583
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 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one (CID 2898684) is 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is O=C(CC1(O)C(=O)Nc2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is ZODUKHPKEPULJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O5/c17-10-3-6-13-12(7-10)16(22,15(21)18-13)8-14(20)9-1-4-11(5-2-9)19(23)24/h1-7,22H,8H2,(H,18,21).
What are the key properties of 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one?
5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 391.18 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 2898684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).