(3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

C20H17NO4 — CID 89416635

IUPAC(3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESC=C(O)CC1O/C(=C2/C(=O)Nc3ccccc32)c2cc(OC)ccc21
InChIInChI=1S/C20H17NO4/c1-11(22)9-17-13-8-7-12(24-2)10-15(13)19(25-17)18-14-5-3-4-6-16(14)21-20(18)23/h3-8,10,17,22H,1,9H2,2H3,(H,21,23)/b19-18+
InChIKeyXTSMVMKHSKKTHI-VHEBQXMUSA-N
MW335.36 g/mol
LogP4.05
Rot. Bonds3

About (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one

(3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (PubChem CID 89416635) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
PubChem CID89416635
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
SMILESC=C(O)CC1O/C(=C2/C(=O)Nc3ccccc32)c2cc(OC)ccc21
InChIInChI=1S/C20H17NO4/c1-11(22)9-17-13-8-7-12(24-2)10-15(13)19(25-17)18-14-5-3-4-6-16(14)21-20(18)23/h3-8,10,17,22H,1,9H2,2H3,(H,21,23)/b19-18+
InChIKeyXTSMVMKHSKKTHI-VHEBQXMUSA-N
XLogP4.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one (CID 89416635) is (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is C=C(O)CC1O/C(=C2/C(=O)Nc3ccccc32)c2cc(OC)ccc21.
What is the InChIKey of (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
The InChIKey is XTSMVMKHSKKTHI-VHEBQXMUSA-N. The full InChI is InChI=1S/C20H17NO4/c1-11(22)9-17-13-8-7-12(24-2)10-15(13)19(25-17)18-14-5-3-4-6-16(14)21-20(18)23/h3-8,10,17,22H,1,9H2,2H3,(H,21,23)/b19-18+.
What are the key properties of (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one?
(3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one has a molecular weight of 335.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[3-(2-hydroxyprop-2-enyl)-6-methoxy-3H-2-benzofuran-1-ylidene]-1H-indol-2-one is sourced from PubChem (CID 89416635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).