tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate

C17H18N2O4 — CID 172809995

IUPACtert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate
SMILESC=C(C#N)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H18N2O4/c1-11(10-18)17(23-15(21)22-16(2,3)4)12-8-6-7-9-13(12)19(5)14(17)20/h6-9H,1H2,2-5H3
InChIKeySARQFGHVAZCTPJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate

tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate (PubChem CID 172809995) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate
PubChem CID172809995
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nametert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate
SMILESC=C(C#N)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C17H18N2O4/c1-11(10-18)17(23-15(21)22-16(2,3)4)12-8-6-7-9-13(12)19(5)14(17)20/h6-9H,1H2,2-5H3
InChIKeySARQFGHVAZCTPJ-UHFFFAOYSA-N
XLogP2.89
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate?
The IUPAC name of tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate (CID 172809995) is tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate.
What is the SMILES notation for tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate?
The canonical SMILES for tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate is C=C(C#N)C1(OC(=O)OC(C)(C)C)C(=O)N(C)c2ccccc21.
What is the InChIKey of tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate?
The InChIKey is SARQFGHVAZCTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11(10-18)17(23-15(21)22-16(2,3)4)12-8-6-7-9-13(12)19(5)14(17)20/h6-9H,1H2,2-5H3.
What are the key properties of tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate?
tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate has a molecular weight of 314.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-(1-cyanoethenyl)-1-methyl-2-oxoindol-3-yl] carbonate is sourced from PubChem (CID 172809995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).