tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate

C15H17NO4 — CID 134139536

IUPACtert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate
SMILESCOc1ccc2c(c1)/C(=C\C(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-13(17)8-11-10-7-9(19-4)5-6-12(10)16-14(11)18/h5-8H,1-4H3,(H,16,18)/b11-8+
InChIKeyFKPLHLZEMKBXOC-DHZHZOJOSA-N
MW275.30 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate

tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate (PubChem CID 134139536) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate
PubChem CID134139536
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nametert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate
SMILESCOc1ccc2c(c1)/C(=C\C(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-13(17)8-11-10-7-9(19-4)5-6-12(10)16-14(11)18/h5-8H,1-4H3,(H,16,18)/b11-8+
InChIKeyFKPLHLZEMKBXOC-DHZHZOJOSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.37
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 tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate (CID 134139536) is tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate is COc1ccc2c(c1)/C(=C\C(=O)OC(C)(C)C)C(=O)N2.
What is the InChIKey of tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate?
The InChIKey is FKPLHLZEMKBXOC-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)20-13(17)8-11-10-7-9(19-4)5-6-12(10)16-14(11)18/h5-8H,1-4H3,(H,16,18)/b11-8+.
What are the key properties of tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate?
tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate has a molecular weight of 275.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(5-methoxy-2-oxo-1H-indol-3-ylidene)acetate is sourced from PubChem (CID 134139536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).