ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate

C24H23NO6 — CID 35494167

IUPACethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O
InChIInChI=1S/C24H23NO6/c1-5-29-22(26)13-30-20-9-7-17-23(27)21(31-24(17)14(20)2)10-15-12-25(3)19-8-6-16(28-4)11-18(15)19/h6-12H,5,13H2,1-4H3/b21-10-
InChIKeyPQDSJWDMWBMIPN-FBHDLOMBSA-N
MW421.45 g/mol
LogP4.05
Rot. Bonds6

About ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate

ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 35494167) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID35494167
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Nameethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O
InChIInChI=1S/C24H23NO6/c1-5-29-22(26)13-30-20-9-7-17-23(27)21(31-24(17)14(20)2)10-15-12-25(3)19-8-6-16(28-4)11-18(15)19/h6-12H,5,13H2,1-4H3/b21-10-
InChIKeyPQDSJWDMWBMIPN-FBHDLOMBSA-N
XLogP4.05
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
CID 35493989
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 35494201
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-phenylmethoxy-1-benzofuran-3-one
CID 35494067
ethyl 2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]acetate
CID 7197689
2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide
CID 125122743
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274853
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493957
(2Z,9R)-9-(3-hydroxy-4-methoxyphenyl)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122614
(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494042
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494107
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494021
(2Z,9R)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-9-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 35494167) is ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O.
What is the InChIKey of ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is PQDSJWDMWBMIPN-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H23NO6/c1-5-29-22(26)13-30-20-9-7-17-23(27)21(31-24(17)14(20)2)10-15-12-25(3)19-8-6-16(28-4)11-18(15)19/h6-12H,5,13H2,1-4H3/b21-10-.
What are the key properties of ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate?
ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 421.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 35494167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).