(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline

C24H21N3O4S — CID 154709295

IUPAC(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
SMILESC=C[C@H]1c2ccccc2N[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C24H21N3O4S/c1-3-19-18-8-4-6-10-21(18)25-23-24(19,27(28)29)20-9-5-7-11-22(20)26(23)32(30,31)17-14-12-16(2)13-15-17/h3-15,19,23,25H,1H2,2H3/t19-,23+,24+/m0/s1
InChIKeyLPDQKDGWRIMUCG-WUMKDDEVSA-N
MW447.52 g/mol
LogP4.40
Rot. Bonds4

About (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline

(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline (PubChem CID 154709295) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
PubChem CID154709295
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
SMILESC=C[C@H]1c2ccccc2N[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C24H21N3O4S/c1-3-19-18-8-4-6-10-21(18)25-23-24(19,27(28)29)20-9-5-7-11-22(20)26(23)32(30,31)17-14-12-16(2)13-15-17/h3-15,19,23,25H,1H2,2H3/t19-,23+,24+/m0/s1
InChIKeyLPDQKDGWRIMUCG-WUMKDDEVSA-N
XLogP4.40
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709490
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
CID 172908256
(4R,4aR,9aS)-9-(benzenesulfonyl)-4-methoxy-4a-nitro-1,3,4,9a-tetrahydrocarbazol-2-one
CID 139072128
N-[(4R,4aS,9aS)-9-(4-methylphenyl)sulfonyl-4a-nitro-4,9a-dihydro-1H-carbazol-4-yl]-N-propylacetamide
CID 10695655
(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
ethyl (4S,4aS,9aR)-2-acetyloxy-9-(4-methylphenyl)sulfonyl-4a-nitro-4-phenyl-4,9a-dihydro-3H-carbazole-1-carboxylate
CID 139050695
methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
CID 134954714
N-[2-[(4R,5'aS,10'bR)-5-ethoxy-5'-(4-methylphenyl)sulfonylspiro[2,3-dihydropyrrole-4,11'-5a,6-dihydroindolo[2,3-b]quinoline]-10'b-yl]ethyl]-N-methylformamide
CID 102227339
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 138973173
ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938835
1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 132528810

Frequently Asked Questions

What is the IUPAC name of (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
The IUPAC name of (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline (CID 154709295) is (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline.
What is the SMILES notation for (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
The canonical SMILES for (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline is C=C[C@H]1c2ccccc2N[C@@H]2N(S(=O)(=O)c3ccc(C)cc3)c3ccccc3[C@@]21[N+](=O)[O-].
What is the InChIKey of (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
The InChIKey is LPDQKDGWRIMUCG-WUMKDDEVSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-19-18-8-4-6-10-21(18)25-23-24(19,27(28)29)20-9-5-7-11-22(20)26(23)32(30,31)17-14-12-16(2)13-15-17/h3-15,19,23,25H,1H2,2H3/t19-,23+,24+/m0/s1.
What are the key properties of (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline has a molecular weight of 447.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline is sourced from PubChem (CID 154709295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).