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

C24H22N4O4S — CID 42618279

IUPAC2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESCOc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C24H22N4O4S/c1-32-19-7-5-17(6-8-19)16-28-22-10-9-20(33(30,31)27-11-3-2-4-12-27)13-21(22)23(24(28)29)18(14-25)15-26/h5-10,13H,2-4,11-12,16H2,1H3
InChIKeyQIDCJSGPFYWCQP-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.22
Rot. Bonds5

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

2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile (PubChem CID 42618279) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
PubChem CID42618279
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESCOc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
InChIInChI=1S/C24H22N4O4S/c1-32-19-7-5-17(6-8-19)16-28-22-10-9-20(33(30,31)27-11-3-2-4-12-27)13-21(22)23(24(28)29)18(14-25)15-26/h5-10,13H,2-4,11-12,16H2,1H3
InChIKeyQIDCJSGPFYWCQP-UHFFFAOYSA-N
XLogP3.22
TPSA114.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile (CID 42618279) is 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile is COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The InChIKey is QIDCJSGPFYWCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-32-19-7-5-17(6-8-19)16-28-22-10-9-20(33(30,31)27-11-3-2-4-12-27)13-21(22)23(24(28)29)18(14-25)15-26/h5-10,13H,2-4,11-12,16H2,1H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile has a molecular weight of 462.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).