(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C26H26N2O2S — CID 138973173

IUPAC(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESC=C[C@@H](c1ccccc1)[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C1Nc1ccccc12
InChIInChI=1S/C26H26N2O2S/c1-3-22(20-9-5-4-6-10-20)26-17-18-28(25(26)27-24-12-8-7-11-23(24)26)31(29,30)21-15-13-19(2)14-16-21/h3-16,22,25,27H,1,17-18H2,2H3/t22-,25?,26+/m0/s1
InChIKeyWLAKOZMRBMJNBQ-QLFWGZPUSA-N
MW430.57 g/mol
LogP5.05
Rot. Bonds5

About (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 138973173) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
PubChem CID138973173
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESC=C[C@@H](c1ccccc1)[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C1Nc1ccccc12
InChIInChI=1S/C26H26N2O2S/c1-3-22(20-9-5-4-6-10-20)26-17-18-28(25(26)27-24-12-8-7-11-23(24)26)31(29,30)21-15-13-19(2)14-16-21/h3-16,22,25,27H,1,17-18H2,2H3/t22-,25?,26+/m0/s1
InChIKeyWLAKOZMRBMJNBQ-QLFWGZPUSA-N
XLogP5.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.05
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

(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847216
(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847215
2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101498741
(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
CID 134112761
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidine
CID 162399175
1-ethenyl-8,8b-dimethyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 132528810
(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 122379866
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(S)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-phenylmethanol
CID 71665857
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-yl-2-prop-2-enylpyrrolidine
CID 102456735

Frequently Asked Questions

What is the IUPAC name of (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 138973173) is (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is C=C[C@@H](c1ccccc1)[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C1Nc1ccccc12.
What is the InChIKey of (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is WLAKOZMRBMJNBQ-QLFWGZPUSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-3-22(20-9-5-4-6-10-20)26-17-18-28(25(26)27-24-12-8-7-11-23(24)26)31(29,30)21-15-13-19(2)14-16-21/h3-16,22,25,27H,1,17-18H2,2H3/t22-,25?,26+/m0/s1.
What are the key properties of (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 430.57 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 138973173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).