5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

C16H21NO5S — CID 3162313

IUPAC5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C
InChIInChI=1S/C16H21NO5S/c1-8-7-10-12(14(18)11(8)15(19)21-3)9(2)13(17-10)16(20)22-5-6-23-4/h8,11,17H,5-7H2,1-4H3
InChIKeyBVJMCVUCSGLWDW-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.01
Rot. Bonds5

About 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate

5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (PubChem CID 3162313) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
PubChem CID3162313
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate
SMILESCOC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C
InChIInChI=1S/C16H21NO5S/c1-8-7-10-12(14(18)11(8)15(19)21-3)9(2)13(17-10)16(20)22-5-6-23-4/h8,11,17H,5-7H2,1-4H3
InChIKeyBVJMCVUCSGLWDW-UHFFFAOYSA-N
XLogP2.01
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The IUPAC name of 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate (CID 3162313) is 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is COC(=O)C1C(=O)c2c([nH]c(C(=O)OCCSC)c2C)CC1C.
What is the InChIKey of 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
The InChIKey is BVJMCVUCSGLWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-8-7-10-12(14(18)11(8)15(19)21-3)9(2)13(17-10)16(20)22-5-6-23-4/h8,11,17H,5-7H2,1-4H3.
What are the key properties of 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate?
5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate has a molecular weight of 339.41 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 2-O-(2-methylsulfanylethyl) 3,6-dimethyl-4-oxo-1,5,6,7-tetrahydroindole-2,5-dicarboxylate is sourced from PubChem (CID 3162313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).