3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile

C13H12N2O3S — CID 82531670

IUPAC3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O3S/c14-6-3-7-19(17,18)9-13(16)11-8-15-12-5-2-1-4-10(11)12/h1-2,4-5,8,15H,3,7,9H2
InChIKeyLXBUXSQFTBYPJG-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.68
Rot. Bonds5

About 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile

3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile (PubChem CID 82531670) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile.

Molecular Properties

Compound Name3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile
PubChem CID82531670
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile
SMILESN#CCCS(=O)(=O)CC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O3S/c14-6-3-7-19(17,18)9-13(16)11-8-15-12-5-2-1-4-10(11)12/h1-2,4-5,8,15H,3,7,9H2
InChIKeyLXBUXSQFTBYPJG-UHFFFAOYSA-N
XLogP1.68
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Indole-3-Carboxaldehyde
CID 10256
1H-indole-3-carboxamide
CID 2192542
3-Acetylindole
CID 12802
Indole, 3-(dimethylaminoacetyl)-
CID 34863
1-(1H-Indol-3-yl)-2-(1-piperidinyl)ethanone
CID 34864
3-(3-Dimethylaminopropionyl)indole
CID 32750
3-(Trifluoroacetyl)indole
CID 589126
Indole, 3-((diethylamino)acetyl)-
CID 56375
2-(1H-Indol-3-yl)-N,N-dimethyl-2-oxo-acetamide
CID 34471
N-Ethyl-2-(1H-indol-3-yl)-2-oxoacetamide
CID 41500
Ketone, 3-indolyl 4-piperidyl
CID 21344
3-Chloroacetylindole
CID 152961

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile?
The IUPAC name of 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile (CID 82531670) is 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile.
What is the SMILES notation for 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile?
The canonical SMILES for 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile is N#CCCS(=O)(=O)CC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile?
The InChIKey is LXBUXSQFTBYPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c14-6-3-7-19(17,18)9-13(16)11-8-15-12-5-2-1-4-10(11)12/h1-2,4-5,8,15H,3,7,9H2.
What are the key properties of 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile?
3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile has a molecular weight of 276.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-indol-3-yl)-2-oxoethyl]sulfonylpropanenitrile is sourced from PubChem (CID 82531670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).