(3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one

C16H11NO4 — CID 54583320

IUPAC(3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H11NO4/c18-13-6-5-9(7-15(13)20)14(19)8-11-10-3-1-2-4-12(10)17-16(11)21/h1-8,18,20H,(H,17,21)/b11-8-
InChIKeyJXVRJGNYHMYCDJ-FLIBITNWSA-N
MW281.27 g/mol
LogP2.32
Rot. Bonds2

About (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one

(3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 54583320) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID54583320
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C/C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H11NO4/c18-13-6-5-9(7-15(13)20)14(19)8-11-10-3-1-2-4-12(10)17-16(11)21/h1-8,18,20H,(H,17,21)/b11-8-
InChIKeyJXVRJGNYHMYCDJ-FLIBITNWSA-N
XLogP2.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 54583320) is (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C/C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is JXVRJGNYHMYCDJ-FLIBITNWSA-N. The full InChI is InChI=1S/C16H11NO4/c18-13-6-5-9(7-15(13)20)14(19)8-11-10-3-1-2-4-12(10)17-16(11)21/h1-8,18,20H,(H,17,21)/b11-8-.
What are the key properties of (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
(3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 281.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(3,4-dihydroxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 54583320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).