4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile

C18H15N3O3S — CID 53176982

IUPAC4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC3(C2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C18H15N3O3S/c19-11-13-5-7-14(8-6-13)25(23,24)21-10-9-18(12-21)15-3-1-2-4-16(15)20-17(18)22/h1-8H,9-10,12H2,(H,20,22)
InChIKeyRHKBVKMVMAQTMY-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.84
Rot. Bonds2

About 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile

4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile (PubChem CID 53176982) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile
PubChem CID53176982
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC3(C2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C18H15N3O3S/c19-11-13-5-7-14(8-6-13)25(23,24)21-10-9-18(12-21)15-3-1-2-4-16(15)20-17(18)22/h1-8H,9-10,12H2,(H,20,22)
InChIKeyRHKBVKMVMAQTMY-UHFFFAOYSA-N
XLogP1.84
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile (CID 53176982) is 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC3(C2)C(=O)Nc2ccccc23)cc1.
What is the InChIKey of 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile?
The InChIKey is RHKBVKMVMAQTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c19-11-13-5-7-14(8-6-13)25(23,24)21-10-9-18(12-21)15-3-1-2-4-16(15)20-17(18)22/h1-8H,9-10,12H2,(H,20,22).
What are the key properties of 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile?
4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile has a molecular weight of 353.40 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)sulfonylbenzonitrile is sourced from PubChem (CID 53176982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).