(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one

C16H13NO2 — CID 139193133

IUPAC(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C/c2ccccc2O)c2ccccc21
InChIInChI=1S/C16H13NO2/c1-17-14-8-4-3-7-12(14)13(16(17)19)10-11-6-2-5-9-15(11)18/h2-10,18H,1H3/b13-10+
InChIKeyAQMUOLNWBYEQAL-JLHYYAGUSA-N
MW251.28 g/mol
LogP2.91
Rot. Bonds1

About (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one

(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one (PubChem CID 139193133) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one
PubChem CID139193133
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C/c2ccccc2O)c2ccccc21
InChIInChI=1S/C16H13NO2/c1-17-14-8-4-3-7-12(14)13(16(17)19)10-11-6-2-5-9-15(11)18/h2-10,18H,1H3/b13-10+
InChIKeyAQMUOLNWBYEQAL-JLHYYAGUSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyphenyl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one (CID 139193133) is (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one is CN1C(=O)/C(=C/c2ccccc2O)c2ccccc21.
What is the InChIKey of (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one?
The InChIKey is AQMUOLNWBYEQAL-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H13NO2/c1-17-14-8-4-3-7-12(14)13(16(17)19)10-11-6-2-5-9-15(11)18/h2-10,18H,1H3/b13-10+.
What are the key properties of (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one?
(3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one has a molecular weight of 251.28 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-hydroxyphenyl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 139193133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).