2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile

C23H20N4O5S — CID 42618282

IUPAC2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
SMILESCOc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
InChIInChI=1S/C23H20N4O5S/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
InChIKeyXIKRWCLJHIQAON-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.06
Rot. Bonds5

About 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile

2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 42618282) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID42618282
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
SMILESCOc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
InChIInChI=1S/C23H20N4O5S/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3
InChIKeyXIKRWCLJHIQAON-UHFFFAOYSA-N
XLogP2.06
TPSA123.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile (CID 42618282) is 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile is COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is XIKRWCLJHIQAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-31-18-4-2-16(3-5-18)15-27-21-7-6-19(33(29,30)26-8-10-32-11-9-26)12-20(21)22(23(27)28)17(13-24)14-25/h2-7,12H,8-11,15H2,1H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile?
2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 464.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).