(2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one

C18H13NO3 — CID 68557099

IUPAC(2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one
SMILESCOc1cccc2c1C(=O)/C(=C/c1c[nH]c3ccccc13)O2
InChIInChI=1S/C18H13NO3/c1-21-14-7-4-8-15-17(14)18(20)16(22-15)9-11-10-19-13-6-3-2-5-12(11)13/h2-10,19H,1H3/b16-9-
InChIKeyFYLNNFGUECDGLJ-SXGWCWSVSA-N
MW291.31 g/mol
LogP3.79
Rot. Bonds2

About (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one

(2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one (PubChem CID 68557099) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one
PubChem CID68557099
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name(2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one
SMILESCOc1cccc2c1C(=O)/C(=C/c1c[nH]c3ccccc13)O2
InChIInChI=1S/C18H13NO3/c1-21-14-7-4-8-15-17(14)18(20)16(22-15)9-11-10-19-13-6-3-2-5-12(11)13/h2-10,19H,1H3/b16-9-
InChIKeyFYLNNFGUECDGLJ-SXGWCWSVSA-N
XLogP3.79
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-4-methoxy-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 902184
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3601084
6-methoxy-2-[(5-methoxy-1H-indol-3-yl)methylidene]-1-benzofuran-3-one
CID 69003793
2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 3778988
6-[(4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3713832
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3712007
(2E)-2,5-bis(1H-indol-3-ylmethylidene)cyclopentan-1-one
CID 716705
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5159697
6-[(2-chloro-4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3787607
(3Z)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 45028054
(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 46901563
(2E)-2-[(7-chloro-1H-indol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 69003359

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one (CID 68557099) is (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one is COc1cccc2c1C(=O)/C(=C/c1c[nH]c3ccccc13)O2.
What is the InChIKey of (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one?
The InChIKey is FYLNNFGUECDGLJ-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H13NO3/c1-21-14-7-4-8-15-17(14)18(20)16(22-15)9-11-10-19-13-6-3-2-5-12(11)13/h2-10,19H,1H3/b16-9-.
What are the key properties of (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one?
(2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one has a molecular weight of 291.31 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1H-indol-3-ylmethylidene)-4-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 68557099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).