(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one

C26H30N2O5 — CID 35494389

IUPAC(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-4-28-16-18(19-7-5-6-8-22(19)28)15-24-25(30)20-9-10-23(29)21(26(20)33-24)17-27(11-13-31-2)12-14-32-3/h5-10,15-16,29H,4,11-14,17H2,1-3H3/b24-15-
InChIKeyOAZWAECLWGNUCO-IWIPYMOSSA-N
MW450.54 g/mol
LogP4.08
Rot. Bonds10

About (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one

(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one (PubChem CID 35494389) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
PubChem CID35494389
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
SMILESCCn1cc(/C=C2\Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)c2ccccc21
InChIInChI=1S/C26H30N2O5/c1-4-28-16-18(19-7-5-6-8-22(19)28)15-24-25(30)20-9-10-23(29)21(26(20)33-24)17-27(11-13-31-2)12-14-32-3/h5-10,15-16,29H,4,11-14,17H2,1-3H3/b24-15-
InChIKeyOAZWAECLWGNUCO-IWIPYMOSSA-N
XLogP4.08
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one (CID 35494389) is (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one is CCn1cc(/C=C2\Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)c2ccccc21.
What is the InChIKey of (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is OAZWAECLWGNUCO-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-28-16-18(19-7-5-6-8-22(19)28)15-24-25(30)20-9-10-23(29)21(26(20)33-24)17-27(11-13-31-2)12-14-32-3/h5-10,15-16,29H,4,11-14,17H2,1-3H3/b24-15-.
What are the key properties of (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one?
(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 450.54 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 35494389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).