1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C21H24N2O2S — CID 132528810

IUPAC1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C2Nc3cccc(C)c3C12C
InChIInChI=1S/C21H24N2O2S/c1-5-16-13-23(26(24,25)17-11-9-14(2)10-12-17)20-21(16,4)19-15(3)7-6-8-18(19)22-20/h5-12,16,20,22H,1,13H2,2-4H3
InChIKeyFTNXSYLESHEUMJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.82
Rot. Bonds3

About 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 132528810) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
PubChem CID132528810
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C2Nc3cccc(C)c3C12C
InChIInChI=1S/C21H24N2O2S/c1-5-16-13-23(26(24,25)17-11-9-14(2)10-12-17)20-21(16,4)19-15(3)7-6-8-18(19)22-20/h5-12,16,20,22H,1,13H2,2-4H3
InChIKeyFTNXSYLESHEUMJ-UHFFFAOYSA-N
XLogP3.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 138973173
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847216
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 50900433
2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
(3Z)-3-benzylidene-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11209974
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 132528810) is 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is C=CC1CN(S(=O)(=O)c2ccc(C)cc2)C2Nc3cccc(C)c3C12C.
What is the InChIKey of 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is FTNXSYLESHEUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-5-16-13-23(26(24,25)17-11-9-14(2)10-12-17)20-21(16,4)19-15(3)7-6-8-18(19)22-20/h5-12,16,20,22H,1,13H2,2-4H3.
What are the key properties of 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 368.50 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 132528810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).