tert-butyl 2-(2,3-dioxoindol-1-yl)acetate

C14H15NO4 — CID 23517202

IUPACtert-butyl 2-(2,3-dioxoindol-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-11(16)8-15-10-7-5-4-6-9(10)12(17)13(15)18/h4-7H,8H2,1-3H3
InChIKeyPBBILZVSDWJXJL-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.56
Rot. Bonds2

About tert-butyl 2-(2,3-dioxoindol-1-yl)acetate

tert-butyl 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 23517202) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID23517202
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nametert-butyl 2-(2,3-dioxoindol-1-yl)acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-11(16)8-15-10-7-5-4-6-9(10)12(17)13(15)18/h4-7H,8H2,1-3H3
InChIKeyPBBILZVSDWJXJL-UHFFFAOYSA-N
XLogP1.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2,3-dioxoindol-1-yl)acetate (CID 23517202) is tert-butyl 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,3-dioxoindol-1-yl)acetate is CC(C)(C)OC(=O)CN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of tert-butyl 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is PBBILZVSDWJXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2,3)19-11(16)8-15-10-7-5-4-6-9(10)12(17)13(15)18/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-dioxoindol-1-yl)acetate?
tert-butyl 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 261.28 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 23517202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).