2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile

C23H20N4O3S — CID 42618278

IUPAC2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C23H20N4O3S/c24-14-18(15-25)22-20-13-19(31(29,30)26-11-5-2-6-12-26)9-10-21(20)27(23(22)28)16-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,16H2
InChIKeyFTSDXUXHHBRVGQ-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.21
Rot. Bonds4

About 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile

2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile (PubChem CID 42618278) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
PubChem CID42618278
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C23H20N4O3S/c24-14-18(15-25)22-20-13-19(31(29,30)26-11-5-2-6-12-26)9-10-21(20)27(23(22)28)16-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,16H2
InChIKeyFTSDXUXHHBRVGQ-UHFFFAOYSA-N
XLogP3.21
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile (CID 42618278) is 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCCC3)cc21.
What is the InChIKey of 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
The InChIKey is FTSDXUXHHBRVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c24-14-18(15-25)22-20-13-19(31(29,30)26-11-5-2-6-12-26)9-10-21(20)27(23(22)28)16-17-7-3-1-4-8-17/h1,3-4,7-10,13H,2,5-6,11-12,16H2.
What are the key properties of 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile has a molecular weight of 432.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene)propanedinitrile is sourced from PubChem (CID 42618278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).