[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

C21H17N5O3S — CID 55994970

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)c3cn(CCC#N)c4ccccc34)cs2)cn1
InChIInChI=1S/C21H17N5O3S/c1-25-10-14(9-23-25)20-24-17(13-30-20)21(28)29-12-19(27)16-11-26(8-4-7-22)18-6-3-2-5-15(16)18/h2-3,5-6,9-11,13H,4,8,12H2,1H3
InChIKeyYMLKHARYRKHSMD-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.45
Rot. Bonds7

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 55994970) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID55994970
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
SMILESCn1cc(-c2nc(C(=O)OCC(=O)c3cn(CCC#N)c4ccccc34)cs2)cn1
InChIInChI=1S/C21H17N5O3S/c1-25-10-14(9-23-25)20-24-17(13-30-20)21(28)29-12-19(27)16-11-26(8-4-7-22)18-6-3-2-5-15(16)18/h2-3,5-6,9-11,13H,4,8,12H2,1H3
InChIKeyYMLKHARYRKHSMD-UHFFFAOYSA-N
XLogP3.45
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate (CID 55994970) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is Cn1cc(-c2nc(C(=O)OCC(=O)c3cn(CCC#N)c4ccccc34)cs2)cn1.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is YMLKHARYRKHSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-25-10-14(9-23-25)20-24-17(13-30-20)21(28)29-12-19(27)16-11-26(8-4-7-22)18-6-3-2-5-15(16)18/h2-3,5-6,9-11,13H,4,8,12H2,1H3.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55994970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).