3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one

C19H15NO4 — CID 123982841

IUPAC3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
SMILESCOc1cc(C=CC(=O)C=C2C(=O)Nc3ccccc32)ccc1O
InChIInChI=1S/C19H15NO4/c1-24-18-10-12(7-9-17(18)22)6-8-13(21)11-15-14-4-2-3-5-16(14)20-19(15)23/h2-11,22H,1H3,(H,20,23)
InChIKeyKAHMHPVCWCJRPE-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.02
Rot. Bonds4

About 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one

3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one (PubChem CID 123982841) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
PubChem CID123982841
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
SMILESCOc1cc(C=CC(=O)C=C2C(=O)Nc3ccccc32)ccc1O
InChIInChI=1S/C19H15NO4/c1-24-18-10-12(7-9-17(18)22)6-8-13(21)11-15-14-4-2-3-5-16(14)20-19(15)23/h2-11,22H,1H3,(H,20,23)
InChIKeyKAHMHPVCWCJRPE-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 74221213
(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
CID 118314797
3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 3486422
(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
CID 74221211
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
(3Z)-3-[(3Z)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 5378858
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one);zinc
CID 135406700
(3Z)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947880
(1E,4Z,6E)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 118729387
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
4-(4-hydroxy-3-methoxyphenyl)-1-sulfinylbut-3-en-2-one
CID 173037337

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
The IUPAC name of 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one (CID 123982841) is 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
The canonical SMILES for 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one is COc1cc(C=CC(=O)C=C2C(=O)Nc3ccccc32)ccc1O.
What is the InChIKey of 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
The InChIKey is KAHMHPVCWCJRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4/c1-24-18-10-12(7-9-17(18)22)6-8-13(21)11-15-14-4-2-3-5-16(14)20-19(15)23/h2-11,22H,1H3,(H,20,23).
What are the key properties of 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one has a molecular weight of 321.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one is sourced from PubChem (CID 123982841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).