methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate

C13H15NO3 — CID 175389739

IUPACmethyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate
SMILESCOC(=O)N1C(=O)C(C)(C)c2c(C)cccc21
InChIInChI=1S/C13H15NO3/c1-8-6-5-7-9-10(8)13(2,3)11(15)14(9)12(16)17-4/h5-7H,1-4H3
InChIKeyJJOAFKFTUOFWBU-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.39
Rot. Bonds

About methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate

methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate (PubChem CID 175389739) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate
PubChem CID175389739
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate
SMILESCOC(=O)N1C(=O)C(C)(C)c2c(C)cccc21
InChIInChI=1S/C13H15NO3/c1-8-6-5-7-9-10(8)13(2,3)11(15)14(9)12(16)17-4/h5-7H,1-4H3
InChIKeyJJOAFKFTUOFWBU-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate?
The IUPAC name of methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate (CID 175389739) is methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate.
What is the SMILES notation for methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate?
The canonical SMILES for methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate is COC(=O)N1C(=O)C(C)(C)c2c(C)cccc21.
What is the InChIKey of methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate?
The InChIKey is JJOAFKFTUOFWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-6-5-7-9-10(8)13(2,3)11(15)14(9)12(16)17-4/h5-7H,1-4H3.
What are the key properties of methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate?
methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4-trimethyl-2-oxoindole-1-carboxylate is sourced from PubChem (CID 175389739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).