tert-butyl 2-oxoindole-3-carboxylate

C13H13NO3 — CID 150551101

IUPACtert-butyl 2-oxoindole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=c2ccccc2=NC1=O
InChIInChI=1S/C13H13NO3/c1-13(2,3)17-12(16)10-8-6-4-5-7-9(8)14-11(10)15/h4-7H,1-3H3
InChIKeyIHWWIPDGSVPXCW-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.34
Rot. Bonds1

About tert-butyl 2-oxoindole-3-carboxylate

tert-butyl 2-oxoindole-3-carboxylate (PubChem CID 150551101) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is tert-butyl 2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxoindole-3-carboxylate
PubChem CID150551101
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Nametert-butyl 2-oxoindole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=c2ccccc2=NC1=O
InChIInChI=1S/C13H13NO3/c1-13(2,3)17-12(16)10-8-6-4-5-7-9(8)14-11(10)15/h4-7H,1-3H3
InChIKeyIHWWIPDGSVPXCW-UHFFFAOYSA-N
XLogP0.34
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxoindole-3-carboxylate?
The IUPAC name of tert-butyl 2-oxoindole-3-carboxylate (CID 150551101) is tert-butyl 2-oxoindole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-oxoindole-3-carboxylate?
The canonical SMILES for tert-butyl 2-oxoindole-3-carboxylate is CC(C)(C)OC(=O)C1=c2ccccc2=NC1=O.
What is the InChIKey of tert-butyl 2-oxoindole-3-carboxylate?
The InChIKey is IHWWIPDGSVPXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13(2,3)17-12(16)10-8-6-4-5-7-9(8)14-11(10)15/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-oxoindole-3-carboxylate?
tert-butyl 2-oxoindole-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxoindole-3-carboxylate is sourced from PubChem (CID 150551101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).