(3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile

C16H10N2O3 — CID 143061965

IUPAC(3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c1NC(=O)/C2=C/c1cc(O)ccc1O
InChIInChI=1S/C16H10N2O3/c17-8-9-2-1-3-12-13(16(21)18-15(9)12)7-10-6-11(19)4-5-14(10)20/h1-7,19-20H,(H,18,21)/b13-7+
InChIKeyWSHDKLBGSRCVHX-NTUHNPAUSA-N
MW278.27 g/mol
LogP2.46
Rot. Bonds1

About (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile

(3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile (PubChem CID 143061965) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name(3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile
PubChem CID143061965
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name(3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile
SMILESN#Cc1cccc2c1NC(=O)/C2=C/c1cc(O)ccc1O
InChIInChI=1S/C16H10N2O3/c17-8-9-2-1-3-12-13(16(21)18-15(9)12)7-10-6-11(19)4-5-14(10)20/h1-7,19-20H,(H,18,21)/b13-7+
InChIKeyWSHDKLBGSRCVHX-NTUHNPAUSA-N
XLogP2.46
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile?
The IUPAC name of (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile (CID 143061965) is (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile.
What is the SMILES notation for (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile?
The canonical SMILES for (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile is N#Cc1cccc2c1NC(=O)/C2=C/c1cc(O)ccc1O.
What is the InChIKey of (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile?
The InChIKey is WSHDKLBGSRCVHX-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H10N2O3/c17-8-9-2-1-3-12-13(16(21)18-15(9)12)7-10-6-11(19)4-5-14(10)20/h1-7,19-20H,(H,18,21)/b13-7+.
What are the key properties of (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile?
(3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile has a molecular weight of 278.27 g/mol, XLogP of 2.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,5-dihydroxyphenyl)methylidene]-2-oxo-1H-indole-7-carbonitrile is sourced from PubChem (CID 143061965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).