2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile

C16H17N3O3S — CID 18563458

IUPAC2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C16H17N3O3S/c17-7-10-23(21,22)15-11-19(14-6-2-1-5-13(14)15)12-16(20)18-8-3-4-9-18/h1-2,5-6,11H,3-4,8-10,12H2
InChIKeyBIXMLQJMGBTXIW-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.56
Rot. Bonds4

About 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile

2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile (PubChem CID 18563458) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
PubChem CID18563458
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIInChI=1S/C16H17N3O3S/c17-7-10-23(21,22)15-11-19(14-6-2-1-5-13(14)15)12-16(20)18-8-3-4-9-18/h1-2,5-6,11H,3-4,8-10,12H2
InChIKeyBIXMLQJMGBTXIW-UHFFFAOYSA-N
XLogP1.56
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]ethanone
CID 18563563
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfonylindol-1-yl]-1-piperidin-1-ylethanone
CID 18563468
1-(azepan-1-yl)-2-(3-benzylsulfonylindol-1-yl)ethanone
CID 20902787
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
N,N-diethyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563455
N-benzyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563448
1-piperidin-1-yl-2-[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]indol-1-yl]ethanone
CID 20902781
1-(azepan-1-yl)-2-[3-(4-chlorophenyl)sulfonylindol-1-yl]ethanone
CID 16935724
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
N-(2-methylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563411
N-(4-methoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetamide
CID 18563430
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 18563347

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile?
The IUPAC name of 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile (CID 18563458) is 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile.
What is the SMILES notation for 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile?
The canonical SMILES for 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile is N#CCS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12.
What is the InChIKey of 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile?
The InChIKey is BIXMLQJMGBTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c17-7-10-23(21,22)15-11-19(14-6-2-1-5-13(14)15)12-16(20)18-8-3-4-9-18/h1-2,5-6,11H,3-4,8-10,12H2.
What are the key properties of 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile?
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile has a molecular weight of 331.40 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfonylacetonitrile is sourced from PubChem (CID 18563458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).