tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate

C20H19NO3 — CID 66771877

IUPACtert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H19NO3/c1-20(2,3)24-19(23)21-17-12-8-7-11-15(17)16(18(21)22)13-14-9-5-4-6-10-14/h4-13H,1-3H3
InChIKeyHXZLQKLDCNMUGY-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.51
Rot. Bonds1

About tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate

tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate (PubChem CID 66771877) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
PubChem CID66771877
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Nametert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(=Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H19NO3/c1-20(2,3)24-19(23)21-17-12-8-7-11-15(17)16(18(21)22)13-14-9-5-4-6-10-14/h4-13H,1-3H3
InChIKeyHXZLQKLDCNMUGY-UHFFFAOYSA-N
XLogP4.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate (CID 66771877) is tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(=Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate?
The InChIKey is HXZLQKLDCNMUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2,3)24-19(23)21-17-12-8-7-11-15(17)16(18(21)22)13-14-9-5-4-6-10-14/h4-13H,1-3H3.
What are the key properties of tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate?
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate is sourced from PubChem (CID 66771877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).