cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile

C26H19N5O2S — CID 135062781

IUPACcis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile
SMILESC=C[C@@H]1CC(C#N)(C#N)[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C1(C#N)C#N
InChIInChI=1S/C26H19N5O2S/c1-3-19-12-25(14-27,15-28)24(26(19,16-29)17-30)22-13-31(23-7-5-4-6-21(22)23)34(32,33)20-10-8-18(2)9-11-20/h3-11,13,19,24H,1,12H2,2H3/t19-,24-/m1/s1
InChIKeyWNPGWNUOFGIUAT-NTKDMRAZSA-N
MW465.54 g/mol
LogP4.54
Rot. Bonds4

About cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile

cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile (PubChem CID 135062781) has the molecular formula C26H19N5O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile.

Molecular Properties

Compound Namecis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile
PubChem CID135062781
Molecular FormulaC26H19N5O2S
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC Namecis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile
SMILESC=C[C@@H]1CC(C#N)(C#N)[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C1(C#N)C#N
InChIInChI=1S/C26H19N5O2S/c1-3-19-12-25(14-27,15-28)24(26(19,16-29)17-30)22-13-31(23-7-5-4-6-21(22)23)34(32,33)20-10-8-18(2)9-11-20/h3-11,13,19,24H,1,12H2,2H3/t19-,24-/m1/s1
InChIKeyWNPGWNUOFGIUAT-NTKDMRAZSA-N
XLogP4.54
TPSA134.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
cis-(2R,4S)-4-ethenyl-2-phenylcyclopentane-1,1,3,3-tetracarbonitrile
CID 135061972
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
CID 172908256
(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 68910845
5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916769
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
3-[(1E,3E)-3-methylpenta-1,3-dienyl]-1-(4-methylphenyl)sulfonylindole
CID 102180391
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
CID 135028350
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile?
The IUPAC name of cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile (CID 135062781) is cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile.
What is the SMILES notation for cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile?
The canonical SMILES for cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile is C=C[C@@H]1CC(C#N)(C#N)[C@@H](c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)C1(C#N)C#N.
What is the InChIKey of cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile?
The InChIKey is WNPGWNUOFGIUAT-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H19N5O2S/c1-3-19-12-25(14-27,15-28)24(26(19,16-29)17-30)22-13-31(23-7-5-4-6-21(22)23)34(32,33)20-10-8-18(2)9-11-20/h3-11,13,19,24H,1,12H2,2H3/t19-,24-/m1/s1.
What are the key properties of cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile?
cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile has a molecular weight of 465.54 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile is sourced from PubChem (CID 135062781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).