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

C20H23NO4 — CID 17285441

IUPAC2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C20H23NO4/c1-3-24-9-10-25-20(23)19-13(2)18-16(21-19)11-15(12-17(18)22)14-7-5-4-6-8-14/h4-8,15,21H,3,9-12H2,1-2H3
InChIKeySXYNSCKJUXXWMT-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.43
Rot. Bonds6

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

2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285441) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285441
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C20H23NO4/c1-3-24-9-10-25-20(23)19-13(2)18-16(21-19)11-15(12-17(18)22)14-7-5-4-6-8-14/h4-8,15,21H,3,9-12H2,1-2H3
InChIKeySXYNSCKJUXXWMT-UHFFFAOYSA-N
XLogP3.43
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285441) is 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is SXYNSCKJUXXWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-24-9-10-25-20(23)19-13(2)18-16(21-19)11-15(12-17(18)22)14-7-5-4-6-8-14/h4-8,15,21H,3,9-12H2,1-2H3.
What are the key properties of 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).