2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C17H19NO4S — CID 3162305

IUPAC2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCSCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIInChI=1S/C17H19NO4S/c1-10-15-12(18-16(10)17(20)22-6-7-23-2)8-11(9-13(15)19)14-4-3-5-21-14/h3-5,11,18H,6-9H2,1-2H3
InChIKeyYMSKQRDFWGXKSR-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.35
Rot. Bonds5

About 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 3162305) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID3162305
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCSCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIInChI=1S/C17H19NO4S/c1-10-15-12(18-16(10)17(20)22-6-7-23-2)8-11(9-13(15)19)14-4-3-5-21-14/h3-5,11,18H,6-9H2,1-2H3
InChIKeyYMSKQRDFWGXKSR-UHFFFAOYSA-N
XLogP3.35
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 3162305) is 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CSCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2.
What is the InChIKey of 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is YMSKQRDFWGXKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10-15-12(18-16(10)17(20)22-6-7-23-2)8-11(9-13(15)19)14-4-3-5-21-14/h3-5,11,18H,6-9H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 3162305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).