[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate

C25H26N2O5 — CID 25053658

IUPAC[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C25H26N2O5/c1-26(2)20-10-8-17(9-11-20)23(29)31-16-25(15-28)13-18(24(30)32-25)12-19-14-27(3)22-7-5-4-6-21(19)22/h4-12,14,28H,13,15-16H2,1-3H3/b18-12+
InChIKeyOTCSXQIUVAXJNR-LDADJPATSA-N
MW434.49 g/mol
LogP3.16
Rot. Bonds6

About [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate

[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 25053658) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
PubChem CID25053658
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C25H26N2O5/c1-26(2)20-10-8-17(9-11-20)23(29)31-16-25(15-28)13-18(24(30)32-25)12-19-14-27(3)22-7-5-4-6-21(19)22/h4-12,14,28H,13,15-16H2,1-3H3/b18-12+
InChIKeyOTCSXQIUVAXJNR-LDADJPATSA-N
XLogP3.16
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate (CID 25053658) is [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC2(CO)C/C(=C\c3cn(C)c4ccccc34)C(=O)O2)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is OTCSXQIUVAXJNR-LDADJPATSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-26(2)20-10-8-17(9-11-20)23(29)31-16-25(15-28)13-18(24(30)32-25)12-19-14-27(3)22-7-5-4-6-21(19)22/h4-12,14,28H,13,15-16H2,1-3H3/b18-12+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate?
[(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 434.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-[(1-methylindol-3-yl)methylidene]-5-oxooxolan-2-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 25053658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).