[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate

C22H20N2O3S — CID 55311106

IUPAC[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C22H20N2O3S/c1-16(28-17-8-3-2-4-9-17)22(26)27-15-21(25)19-14-24(13-7-12-23)20-11-6-5-10-18(19)20/h2-6,8-11,14,16H,7,13,15H2,1H3
InChIKeyZDUCURRFLJZTTF-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.46
Rot. Bonds8

About [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate (PubChem CID 55311106) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
PubChem CID55311106
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate
SMILESCC(Sc1ccccc1)C(=O)OCC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C22H20N2O3S/c1-16(28-17-8-3-2-4-9-17)22(26)27-15-21(25)19-14-24(13-7-12-23)20-11-6-5-10-18(19)20/h2-6,8-11,14,16H,7,13,15H2,1H3
InChIKeyZDUCURRFLJZTTF-UHFFFAOYSA-N
XLogP4.46
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775299
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534925
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7667910
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 55312363
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-difluorobenzoate
CID 55326130
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654135
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 55307454
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 16560869
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326702
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 16543620
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999402

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate?
The IUPAC name of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate (CID 55311106) is [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate?
The canonical SMILES for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate is CC(Sc1ccccc1)C(=O)OCC(=O)c1cn(CCC#N)c2ccccc12.
What is the InChIKey of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate?
The InChIKey is ZDUCURRFLJZTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-16(28-17-8-3-2-4-9-17)22(26)27-15-21(25)19-14-24(13-7-12-23)20-11-6-5-10-18(19)20/h2-6,8-11,14,16H,7,13,15H2,1H3.
What are the key properties of [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate?
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate has a molecular weight of 392.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2-phenylsulfanylpropanoate is sourced from PubChem (CID 55311106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).