(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile

C19H12N2O3 — CID 69000083

IUPAC(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile
SMILESCOc1ccc2[nH]cc(/C=C3\Oc4ccc(C#N)cc4C3=O)c2c1
InChIInChI=1S/C19H12N2O3/c1-23-13-3-4-16-14(8-13)12(10-21-16)7-18-19(22)15-6-11(9-20)2-5-17(15)24-18/h2-8,10,21H,1H3/b18-7-
InChIKeyKPEPCJJYPTWXST-WSVATBPTSA-N
MW316.32 g/mol
LogP3.66
Rot. Bonds2

About (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile

(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile (PubChem CID 69000083) has the molecular formula C19H12N2O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile
PubChem CID69000083
Molecular FormulaC19H12N2O3
Molecular Weight316.32 g/mol
Exact Mass316.08
IUPAC Name(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile
SMILESCOc1ccc2[nH]cc(/C=C3\Oc4ccc(C#N)cc4C3=O)c2c1
InChIInChI=1S/C19H12N2O3/c1-23-13-3-4-16-14(8-13)12(10-21-16)7-18-19(22)15-6-11(9-20)2-5-17(15)24-18/h2-8,10,21H,1H3/b18-7-
InChIKeyKPEPCJJYPTWXST-WSVATBPTSA-N
XLogP3.66
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile?
The IUPAC name of (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile (CID 69000083) is (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile.
What is the SMILES notation for (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile?
The canonical SMILES for (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile is COc1ccc2[nH]cc(/C=C3\Oc4ccc(C#N)cc4C3=O)c2c1.
What is the InChIKey of (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile?
The InChIKey is KPEPCJJYPTWXST-WSVATBPTSA-N. The full InChI is InChI=1S/C19H12N2O3/c1-23-13-3-4-16-14(8-13)12(10-21-16)7-18-19(22)15-6-11(9-20)2-5-17(15)24-18/h2-8,10,21H,1H3/b18-7-.
What are the key properties of (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile?
(2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile has a molecular weight of 316.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-methoxy-1H-indol-3-yl)methylidene]-3-oxo-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 69000083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).