methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate

C17H16N2O3S — CID 952050

IUPACmethyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12
InChIInChI=1S/C17H16N2O3S/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20)
InChIKeyUYSSLPKTQNZQQQ-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.81
Rot. Bonds5

About methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate

methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate (PubChem CID 952050) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate
PubChem CID952050
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12
InChIInChI=1S/C17H16N2O3S/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20)
InChIKeyUYSSLPKTQNZQQQ-UHFFFAOYSA-N
XLogP2.81
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate (CID 952050) is methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)NCc2cccs2)c2ccccc12.
What is the InChIKey of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
The InChIKey is UYSSLPKTQNZQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-22-17(21)14-10-19(15-7-3-2-6-13(14)15)11-16(20)18-9-12-5-4-8-23-12/h2-8,10H,9,11H2,1H3,(H,18,20).
What are the key properties of methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate?
methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]indole-3-carboxylate is sourced from PubChem (CID 952050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).