methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

C19H17NO5 — CID 58662761

IUPACmethyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1c(OC)cccc1OC
InChIInChI=1S/C19H17NO5/c1-23-16-5-4-6-17(24-2)14(16)10-13-12-8-7-11(19(22)25-3)9-15(12)20-18(13)21/h4-10H,1-3H3,(H,20,21)/b13-10+
InChIKeyRDIPADXWJKHJFK-JLHYYAGUSA-N
MW339.35 g/mol
LogP2.98
Rot. Bonds4

About methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate

methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (PubChem CID 58662761) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
PubChem CID58662761
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namemethyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1c(OC)cccc1OC
InChIInChI=1S/C19H17NO5/c1-23-16-5-4-6-17(24-2)14(16)10-13-12-8-7-11(19(22)25-3)9-15(12)20-18(13)21/h4-10H,1-3H3,(H,20,21)/b13-10+
InChIKeyRDIPADXWJKHJFK-JLHYYAGUSA-N
XLogP2.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate (CID 58662761) is methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)/C2=C/c1c(OC)cccc1OC.
What is the InChIKey of methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
The InChIKey is RDIPADXWJKHJFK-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H17NO5/c1-23-16-5-4-6-17(24-2)14(16)10-13-12-8-7-11(19(22)25-3)9-15(12)20-18(13)21/h4-10H,1-3H3,(H,20,21)/b13-10+.
What are the key properties of methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate?
methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 58662761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).