ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C12H15NO3 — CID 23697

IUPACethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)11-7(2)10-8(13-11)5-4-6-9(10)14/h13H,3-6H2,1-2H3
InChIKeyVQLLFMATRGJDCH-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds2

About ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 23697) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID23697
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)11-7(2)10-8(13-11)5-4-6-9(10)14/h13H,3-6H2,1-2H3
InChIKeyVQLLFMATRGJDCH-UHFFFAOYSA-N
XLogP2.02
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 23697) is ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2.
What is the InChIKey of ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is VQLLFMATRGJDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-12(15)11-7(2)10-8(13-11)5-4-6-9(10)14/h13H,3-6H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 23697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).