2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one

C21H17NO3 — CID 3778988

IUPAC2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C21H17NO3/c1-13(2)12-24-15-7-8-17-19(10-15)25-20(21(17)23)9-14-11-22-18-6-4-3-5-16(14)18/h3-11,22H,1,12H2,2H3
InChIKeyMBLWKWWZSQFZAT-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.74
Rot. Bonds4

About 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one

2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one (PubChem CID 3778988) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
PubChem CID3778988
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1c[nH]c3ccccc13)C2=O
InChIInChI=1S/C21H17NO3/c1-13(2)12-24-15-7-8-17-19(10-15)25-20(21(17)23)9-14-11-22-18-6-4-3-5-16(14)18/h3-11,22H,1,12H2,2H3
InChIKeyMBLWKWWZSQFZAT-UHFFFAOYSA-N
XLogP4.74
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3696610
6-[(4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3713832
6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3830880
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3712007
6-[(2-chloro-4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3787607
2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 5265273
[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-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
CID 4973228
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666
[2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 5159697
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
The IUPAC name of 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one (CID 3778988) is 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
The canonical SMILES for 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one is C=C(C)COc1ccc2c(c1)OC(=Cc1c[nH]c3ccccc13)C2=O.
What is the InChIKey of 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
The InChIKey is MBLWKWWZSQFZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13(2)12-24-15-7-8-17-19(10-15)25-20(21(17)23)9-14-11-22-18-6-4-3-5-16(14)18/h3-11,22H,1,12H2,2H3.
What are the key properties of 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one has a molecular weight of 331.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one is sourced from PubChem (CID 3778988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).