(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate

C24H26N2O3 — CID 35493927

IUPAC(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate
SMILESCCCC[NH+](C)Cc1c([O-])ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O
InChIInChI=1S/C24H26N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,27H,4-5,12,15H2,1-3H3/b22-13-
InChIKeyWZHNZYLKAMYZLN-XKZIYDEJSA-N
MW390.48 g/mol
LogP2.68
Rot. Bonds6

About (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate

(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate (PubChem CID 35493927) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate
PubChem CID35493927
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate
SMILESCCCC[NH+](C)Cc1c([O-])ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O
InChIInChI=1S/C24H26N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,27H,4-5,12,15H2,1-3H3/b22-13-
InChIKeyWZHNZYLKAMYZLN-XKZIYDEJSA-N
XLogP2.68
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate (CID 35493927) is (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate is CCCC[NH+](C)Cc1c([O-])ccc2c1O/C(=C\c1cn(C)c3ccccc13)C2=O.
What is the InChIKey of (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate?
The InChIKey is WZHNZYLKAMYZLN-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-4-5-12-25(2)15-19-21(27)11-10-18-23(28)22(29-24(18)19)13-16-14-26(3)20-9-7-6-8-17(16)20/h6-11,13-14,27H,4-5,12,15H2,1-3H3/b22-13-.
What are the key properties of (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate?
(2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate has a molecular weight of 390.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[butyl(methyl)azaniumyl]methyl]-2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 35493927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).