(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile

C22H18N4O4S — CID 172908256

IUPAC(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
SMILESC=C[C@H]1CC(C#N)(C#N)[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@]12[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4S/c1-3-16-12-21(13-23,14-24)20-22(16,26(27)28)18-6-4-5-7-19(18)25(20)31(29,30)17-10-8-15(2)9-11-17/h3-11,16,20H,1,12H2,2H3/t16-,20-,22+/m0/s1
InChIKeyFZXQSMANDLDLOW-XUEUYAKLSA-N
MW434.48 g/mol
LogP3.28
Rot. Bonds4

About (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile

(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile (PubChem CID 172908256) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
PubChem CID172908256
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
SMILESC=C[C@H]1CC(C#N)(C#N)[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@]12[N+](=O)[O-]
InChIInChI=1S/C22H18N4O4S/c1-3-16-12-21(13-23,14-24)20-22(16,26(27)28)18-6-4-5-7-19(18)25(20)31(29,30)17-10-8-15(2)9-11-17/h3-11,16,20H,1,12H2,2H3/t16-,20-,22+/m0/s1
InChIKeyFZXQSMANDLDLOW-XUEUYAKLSA-N
XLogP3.28
TPSA128.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile
CID 135062781
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311
N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide
CID 10695655
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile
CID 135034849
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139072128
(5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709490
ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
CID 139050695
(2Z)-2-[4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-2-phenylacetonitrile
CID 177431926
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine
CID 11617134

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile?
The IUPAC name of (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile (CID 172908256) is (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile.
What is the SMILES notation for (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile?
The canonical SMILES for (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile is C=C[C@H]1CC(C#N)(C#N)[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@]12[N+](=O)[O-].
What is the InChIKey of (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile?
The InChIKey is FZXQSMANDLDLOW-XUEUYAKLSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-3-16-12-21(13-23,14-24)20-22(16,26(27)28)18-6-4-5-7-19(18)25(20)31(29,30)17-10-8-15(2)9-11-17/h3-11,16,20H,1,12H2,2H3/t16-,20-,22+/m0/s1.
What are the key properties of (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile?
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile has a molecular weight of 434.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile is sourced from PubChem (CID 172908256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).