2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile

C23H18Cl2N4O3S — CID 42618280

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C23H18Cl2N4O3S/c24-19-6-4-15(10-20(19)25)14-29-21-7-5-17(33(31,32)28-8-2-1-3-9-28)11-18(21)22(23(29)30)16(12-26)13-27/h4-7,10-11H,1-3,8-9,14H2
InChIKeyVZUXVMWAIPURDL-UHFFFAOYSA-N
MW501.40 g/mol
LogP4.52
Rot. Bonds4

About 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile

2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile (PubChem CID 42618280) has the molecular formula C23H18Cl2N4O3S and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
PubChem CID42618280
Molecular FormulaC23H18Cl2N4O3S
Molecular Weight501.40 g/mol
Exact Mass500.05
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21
InChIInChI=1S/C23H18Cl2N4O3S/c24-19-6-4-15(10-20(19)25)14-29-21-7-5-17(33(31,32)28-8-2-1-3-9-28)11-18(21)22(23(29)30)16(12-26)13-27/h4-7,10-11H,1-3,8-9,14H2
InChIKeyVZUXVMWAIPURDL-UHFFFAOYSA-N
XLogP4.52
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.40
LogP ≤ 54.52
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-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile (CID 42618280) is 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The InChIKey is VZUXVMWAIPURDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3S/c24-19-6-4-15(10-20(19)25)14-29-21-7-5-17(33(31,32)28-8-2-1-3-9-28)11-18(21)22(23(29)30)16(12-26)13-27/h4-7,10-11H,1-3,8-9,14H2.
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile has a molecular weight of 501.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).