(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one

C27H23NO4 — CID 35494062

IUPAC(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C27H23NO4/c1-3-28-16-19(23-14-20(30-2)10-12-24(23)28)13-26-27(29)22-11-9-21(15-25(22)32-26)31-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3/b26-13-
InChIKeyQHKGVINCSYUHQP-ZMFRSBBQSA-N
MW425.48 g/mol
LogP5.86
Rot. Bonds6

About (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one

(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one (PubChem CID 35494062) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
PubChem CID35494062
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C27H23NO4/c1-3-28-16-19(23-14-20(30-2)10-12-24(23)28)13-26-27(29)22-11-9-21(15-25(22)32-26)31-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3/b26-13-
InChIKeyQHKGVINCSYUHQP-ZMFRSBBQSA-N
XLogP5.86
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 35494269
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-phenylmethoxy-1-benzofuran-3-one
CID 35494067
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398893
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398714
2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 139330644
2-[[(2Z)-2-[(1-ethylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 35494253
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494021
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2018517
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one (CID 35494062) is (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one is CCn1cc(/C=C2\Oc3cc(OCc4ccccc4)ccc3C2=O)c2cc(OC)ccc21.
What is the InChIKey of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
The InChIKey is QHKGVINCSYUHQP-ZMFRSBBQSA-N. The full InChI is InChI=1S/C27H23NO4/c1-3-28-16-19(23-14-20(30-2)10-12-24(23)28)13-26-27(29)22-11-9-21(15-25(22)32-26)31-17-18-7-5-4-6-8-18/h4-16H,3,17H2,1-2H3/b26-13-.
What are the key properties of (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one?
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one has a molecular weight of 425.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one is sourced from PubChem (CID 35494062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).