[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate

C25H17NO4 — CID 3712007

IUPAC[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c[nH]c4ccccc24)C3=O)cc1
InChIInChI=1S/C25H17NO4/c1-15-6-8-16(9-7-15)25(28)29-18-10-11-20-22(13-18)30-23(24(20)27)12-17-14-26-21-5-3-2-4-19(17)21/h2-14,26H,1H3
InChIKeyMWNDLWLAMVYVBQ-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.31
Rot. Bonds3

About [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate

[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (PubChem CID 3712007) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
PubChem CID3712007
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c[nH]c4ccccc24)C3=O)cc1
InChIInChI=1S/C25H17NO4/c1-15-6-8-16(9-7-15)25(28)29-18-10-11-20-22(13-18)30-23(24(20)27)12-17-14-26-21-5-3-2-4-19(17)21/h2-14,26H,1H3
InChIKeyMWNDLWLAMVYVBQ-UHFFFAOYSA-N
XLogP5.31
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 3601084
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5159697
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3696610
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 3778988
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2005906
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
(2-benzylidene-3-oxo-1-benzofuran-6-yl) benzoate
CID 4272107
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2025162

Frequently Asked Questions

What is the IUPAC name of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The IUPAC name of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (CID 3712007) is [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.
What is the SMILES notation for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The canonical SMILES for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)OC(=Cc2c[nH]c4ccccc24)C3=O)cc1.
What is the InChIKey of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The InChIKey is MWNDLWLAMVYVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4/c1-15-6-8-16(9-7-15)25(28)29-18-10-11-20-22(13-18)30-23(24(20)27)12-17-14-26-21-5-3-2-4-19(17)21/h2-14,26H,1H3.
What are the key properties of [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate has a molecular weight of 395.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is sourced from PubChem (CID 3712007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).