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

C15H15NO3S — CID 2964934

IUPACmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIInChI=1S/C15H15NO3S/c1-8-13-10(16-14(8)15(18)19-2)6-9(7-11(13)17)12-4-3-5-20-12/h3-5,9,16H,6-7H2,1-2H3
InChIKeyJOTFIWPTFIQSLQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.08
Rot. Bonds2

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

methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 2964934) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID2964934
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Namemethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIInChI=1S/C15H15NO3S/c1-8-13-10(16-14(8)15(18)19-2)6-9(7-11(13)17)12-4-3-5-20-12/h3-5,9,16H,6-7H2,1-2H3
InChIKeyJOTFIWPTFIQSLQ-UHFFFAOYSA-N
XLogP3.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 2964934) is methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2.
What is the InChIKey of methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is JOTFIWPTFIQSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-8-13-10(16-14(8)15(18)19-2)6-9(7-11(13)17)12-4-3-5-20-12/h3-5,9,16H,6-7H2,1-2H3.
What are the key properties of methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 2964934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).