tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate

C21H21NO3 — CID 57333645

IUPACtert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-21(2,3)25-19(23)13-17-16-11-7-8-12-18(16)22(20(17)24)14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b17-13+
InChIKeyAJOFDBMGGTXSSJ-GHRIWEEISA-N
MW335.40 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate

tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate (PubChem CID 57333645) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate
PubChem CID57333645
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nametert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate
SMILESCC(C)(C)OC(=O)/C=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H21NO3/c1-21(2,3)25-19(23)13-17-16-11-7-8-12-18(16)22(20(17)24)14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b17-13+
InChIKeyAJOFDBMGGTXSSJ-GHRIWEEISA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-benzyl-2-oxoindol-3-ylidene)acetate?
The IUPAC name of tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate (CID 57333645) is tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate.
What is the SMILES notation for tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate?
The canonical SMILES for tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate is CC(C)(C)OC(=O)/C=C1/C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate?
The InChIKey is AJOFDBMGGTXSSJ-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)25-19(23)13-17-16-11-7-8-12-18(16)22(20(17)24)14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b17-13+.
What are the key properties of tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate?
tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate has a molecular weight of 335.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(1-benzyl-2-oxoindol-3-ylidene)acetate is sourced from PubChem (CID 57333645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).