(5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline

C24H20ClN3O4S — CID 154709490

IUPAC(5aR,10bR,11S)-7-chloro-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)c3c(Cl)cccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C24H20ClN3O4S/c1-3-18-17-7-4-5-10-21(17)26-23-24(18,28(29)30)19-8-6-9-20(25)22(19)27(23)33(31,32)16-13-11-15(2)12-14-16/h3-14,18,23,26H,1H2,2H3/t18-,23+,24+/m0/s1
InChIKeyWEMQVMDZHFLRIH-NTUVXCKYSA-N
MW481.96 g/mol
LogP5.05
Rot. Bonds4

About (5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline

(5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline (PubChem CID 154709490) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is (5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline.

Molecular Properties

Compound Name(5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
PubChem CID154709490
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name(5aR,10bR,11S)-7-chloro-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)c3c(Cl)cccc3[C@@]21[N+](=O)[O-]
InChIInChI=1S/C24H20ClN3O4S/c1-3-18-17-7-4-5-10-21(17)26-23-24(18,28(29)30)19-8-6-9-20(25)22(19)27(23)33(31,32)16-13-11-15(2)12-14-16/h3-14,18,23,26H,1H2,2H3/t18-,23+,24+/m0/s1
InChIKeyWEMQVMDZHFLRIH-NTUVXCKYSA-N
XLogP5.05
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 55.05
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)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
(1R,3aS,8bR)-1-ethenyl-4-(4-methylphenyl)sulfonyl-8b-nitro-2,3a-dihydro-1H-cyclopenta[b]indole-3,3-dicarbonitrile
CID 172908256
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 138973173
1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 132528810
(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847216
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
(2S)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
2-(2-chlorophenyl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 86167152
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
ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938831
ethyl (2S,3R)-3-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11440377

Frequently Asked Questions

What is the IUPAC name of (5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
The IUPAC name of (5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline (CID 154709490) is (5aR,10bR,11S)-7-chloro-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)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
The canonical SMILES for (5aR,10bR,11S)-7-chloro-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)c3c(Cl)cccc3[C@@]21[N+](=O)[O-].
What is the InChIKey of (5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
The InChIKey is WEMQVMDZHFLRIH-NTUVXCKYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-3-18-17-7-4-5-10-21(17)26-23-24(18,28(29)30)19-8-6-9-20(25)22(19)27(23)33(31,32)16-13-11-15(2)12-14-16/h3-14,18,23,26H,1H2,2H3/t18-,23+,24+/m0/s1.
What are the key properties of (5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline?
(5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline has a molecular weight of 481.96 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bR,11S)-7-chloro-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline is sourced from PubChem (CID 154709490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).