(2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

C15H17N3O3S — CID 168892944

IUPAC(2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCC(C)S(=O)(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C15H17N3O3S/c1-10(2)22(20,21)18-9-15(7-11(18)8-16)12-5-3-4-6-13(12)17-14(15)19/h3-6,10-11H,7,9H2,1-2H3,(H,17,19)/t11-,15-/m0/s1
InChIKeyXFSVPHAWSCJUIQ-NHYWBVRUSA-N
MW319.39 g/mol
LogP1.21
Rot. Bonds2

About (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

(2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (PubChem CID 168892944) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.

Molecular Properties

Compound Name(2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
PubChem CID168892944
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCC(C)S(=O)(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIInChI=1S/C15H17N3O3S/c1-10(2)22(20,21)18-9-15(7-11(18)8-16)12-5-3-4-6-13(12)17-14(15)19/h3-6,10-11H,7,9H2,1-2H3,(H,17,19)/t11-,15-/m0/s1
InChIKeyXFSVPHAWSCJUIQ-NHYWBVRUSA-N
XLogP1.21
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The IUPAC name of (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (CID 168892944) is (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.
What is the SMILES notation for (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The canonical SMILES for (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is CC(C)S(=O)(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12.
What is the InChIKey of (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The InChIKey is XFSVPHAWSCJUIQ-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10(2)22(20,21)18-9-15(7-11(18)8-16)12-5-3-4-6-13(12)17-14(15)19/h3-6,10-11H,7,9H2,1-2H3,(H,17,19)/t11-,15-/m0/s1.
What are the key properties of (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
(2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile has a molecular weight of 319.39 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2-oxo-1'-propan-2-ylsulfonylspiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is sourced from PubChem (CID 168892944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).