3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one

C17H15NO4 — CID 72734849

IUPAC3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(O)cc32)cc1
InChIInChI=1S/C17H15NO4/c1-10-2-4-11(5-3-10)15(20)9-17(22)13-8-12(19)6-7-14(13)18-16(17)21/h2-8,19,22H,9H2,1H3,(H,18,21)
InChIKeyNIEKKNKFUUWNGG-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.11
Rot. Bonds3

About 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one

3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one (PubChem CID 72734849) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
PubChem CID72734849
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(O)cc32)cc1
InChIInChI=1S/C17H15NO4/c1-10-2-4-11(5-3-10)15(20)9-17(22)13-8-12(19)6-7-14(13)18-16(17)21/h2-8,19,22H,9H2,1H3,(H,18,21)
InChIKeyNIEKKNKFUUWNGG-UHFFFAOYSA-N
XLogP2.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-fluoro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425817
3,5-dihydroxy-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-1H-indol-2-one
CID 72735030
(3R)-3-hydroxy-5-methoxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425949
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
(3R)-3-hydroxy-5-methyl-3-phenacyl-1H-indol-2-one
CID 682358
3-hydroxy-5-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1H-indol-2-one
CID 3149315
3-hydroxy-5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-indol-2-one
CID 3699611
(3R)-5-bromo-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 6977392
(3S)-5-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1H-indol-2-one
CID 1075623
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765
3-[2-(4-chlorophenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
CID 2860905

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one?
The IUPAC name of 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one (CID 72734849) is 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one.
What is the SMILES notation for 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one?
The canonical SMILES for 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(O)cc32)cc1.
What is the InChIKey of 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one?
The InChIKey is NIEKKNKFUUWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-10-2-4-11(5-3-10)15(20)9-17(22)13-8-12(19)6-7-14(13)18-16(17)21/h2-8,19,22H,9H2,1H3,(H,18,21).
What are the key properties of 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one?
3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one is sourced from PubChem (CID 72734849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).