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

C22H18N4O3S — CID 42618291

IUPAC2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C22H18N4O3S/c23-13-17(14-24)21-19-12-18(30(28,29)25-10-4-5-11-25)8-9-20(19)26(22(21)27)15-16-6-2-1-3-7-16/h1-3,6-9,12H,4-5,10-11,15H2
InChIKeyCOMPSSLDEBYAIL-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.82
Rot. Bonds4

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

2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile (PubChem CID 42618291) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
PubChem CID42618291
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C22H18N4O3S/c23-13-17(14-24)21-19-12-18(30(28,29)25-10-4-5-11-25)8-9-20(19)26(22(21)27)15-16-6-2-1-3-7-16/h1-3,6-9,12H,4-5,10-11,15H2
InChIKeyCOMPSSLDEBYAIL-UHFFFAOYSA-N
XLogP2.82
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.82
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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Related Compounds

1-methyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 1511494
1-Methyl-5-{[(phenylethyl)amino]sulfonyl}indolin-2-one
CID 3163725
N-(2-methylphenyl)-1-propionylindoline-5-sulfonamide
CID 3652315
Isatin sulfonamide, 16a
CID 42618287
N-ethyl-N-(3-methylphenyl)-1-propionylindoline-5-sulfonamide
CID 3235643
N-(4-methylbenzyl)-1-propionylindoline-5-sulfonamide
CID 15990558
1,3,3-Trimethyl-N-[2-(4-methylphenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
CID 22518795
1-(4-Fluorobenzyl)-5-(pyrrolidine-1-sulfonyl)isatin
CID 25179143
Indol-2-one, 1-methyl-5-(4-methylpiperazine-1-sulfonyl)-1,3-dihydro-
CID 1511401
1-ethyl-6-(pyrrolidin-1-ylsulfonyl)benzo[cd]indol-2(1H)-one
CID 781533
1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide
CID 51098268
Indolinyl 3-(piperidylsulfonyl)phenyl ketone
CID 1262141

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile (CID 42618291) is 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
The InChIKey is COMPSSLDEBYAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c23-13-17(14-24)21-19-12-18(30(28,29)25-10-4-5-11-25)8-9-20(19)26(22(21)27)15-16-6-2-1-3-7-16/h1-3,6-9,12H,4-5,10-11,15H2.
What are the key properties of 2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile?
2-(1-benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile has a molecular weight of 418.48 g/mol, XLogP of 2.82, 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-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile is sourced from PubChem (CID 42618291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).