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

C22H16Cl2N4O3S — CID 42618293

IUPAC2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C22H16Cl2N4O3S/c23-18-5-3-14(9-19(18)24)13-28-20-6-4-16(32(30,31)27-7-1-2-8-27)10-17(20)21(22(28)29)15(11-25)12-26/h3-6,9-10H,1-2,7-8,13H2
InChIKeyYMJGKYJHZYOMPL-UHFFFAOYSA-N
MW487.37 g/mol
LogP4.13
Rot. Bonds4

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

2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile (PubChem CID 42618293) has the molecular formula C22H16Cl2N4O3S and a molecular weight of 487.37 g/mol. Its IUPAC name is 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
PubChem CID42618293
Molecular FormulaC22H16Cl2N4O3S
Molecular Weight487.37 g/mol
Exact Mass486.03
IUPAC Name2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIInChI=1S/C22H16Cl2N4O3S/c23-18-5-3-14(9-19(18)24)13-28-20-6-4-16(32(30,31)27-7-1-2-8-27)10-17(20)21(22(28)29)15(11-25)12-26/h3-6,9-10H,1-2,7-8,13H2
InChIKeyYMJGKYJHZYOMPL-UHFFFAOYSA-N
XLogP4.13
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 54.13
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

2-(1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(1-piperidinylsulfonyl)-3H-indol-3-ylidene)propanedinitrile
CID 42618278
2-[1-[(3,4-Dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
CID 42618280
2-[1-[(3,4-Dichlorophenyl)methyl]-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene]propanedinitrile
CID 42618283
2-[1-(3,4-Dichlorobenzyl)-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile
CID 42618286
2-[5-(Azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile
CID 42618288
2-[5-(Azetidin-1-ylsulfonyl)-1-[(3,4-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 42618290
2-(1-Benzyl-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene)propanedinitrile
CID 42618291
2-chloro-5-(2,3-dihydroindole-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 2331668
N-[2-(4-chlorophenyl)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 16021478
5-{[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]sulfonyl}-1-methyl-2,3-dihydro-1H-indol-2-one
CID 16021492
1-[(3,4-Dichlorophenyl)methyl]-2,3-dioxoindole-5-sulfonamide
CID 166625316
N-(4-chlorobenzyl)-1,3,3-trimethyl-2-oxoindoline-5-sulfonamide
CID 22518825

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile (CID 42618293) is 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21.
What is the InChIKey of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
The InChIKey is YMJGKYJHZYOMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3S/c23-18-5-3-14(9-19(18)24)13-28-20-6-4-16(32(30,31)27-7-1-2-8-27)10-17(20)21(22(28)29)15(11-25)12-26/h3-6,9-10H,1-2,7-8,13H2.
What are the key properties of 2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile?
2-[1-[(3,4-dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile has a molecular weight of 487.37 g/mol, XLogP of 4.13, 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-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).