(2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

C22H21NO5 — CID 90676993

IUPAC(2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C22H21NO5/c1-3-4-7-23-12-13(16-11-15(27-2)5-6-17(16)23)8-20-22(26)21-18(25)9-14(24)10-19(21)28-20/h5-6,8-12,24-25H,3-4,7H2,1-2H3/b20-8-
InChIKeyVPYDOPVXCSXLMF-ZBKNUEDVSA-N
MW379.41 g/mol
LogP4.48
Rot. Bonds5

About (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

(2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (PubChem CID 90676993) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
PubChem CID90676993
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
SMILESCCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(OC)ccc21
InChIInChI=1S/C22H21NO5/c1-3-4-7-23-12-13(16-11-15(27-2)5-6-17(16)23)8-20-22(26)21-18(25)9-14(24)10-19(21)28-20/h5-6,8-12,24-25H,3-4,7H2,1-2H3/b20-8-
InChIKeyVPYDOPVXCSXLMF-ZBKNUEDVSA-N
XLogP4.48
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one (CID 90676993) is (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(OC)ccc21.
What is the InChIKey of (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
The InChIKey is VPYDOPVXCSXLMF-ZBKNUEDVSA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-4-7-23-12-13(16-11-15(27-2)5-6-17(16)23)8-20-22(26)21-18(25)9-14(24)10-19(21)28-20/h5-6,8-12,24-25H,3-4,7H2,1-2H3/b20-8-.
What are the key properties of (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one?
(2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one has a molecular weight of 379.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-butyl-5-methoxyindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one is sourced from PubChem (CID 90676993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).