3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C30H28N2O2S — CID 132508525

IUPAC3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)N1CCC2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)C12
InChIInChI=1S/C30H28N2O2S/c33-35(34,26-16-8-3-9-17-26)32-21-20-30(22-24-12-4-1-5-13-24)27-18-10-11-19-28(27)31(29(30)32)23-25-14-6-2-7-15-25/h1-19,29H,20-23H2
InChIKeyXOLZLDJBFAHFOT-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.61
Rot. Bonds6

About 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 132508525) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID132508525
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC Name3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESO=S(=O)(c1ccccc1)N1CCC2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)C12
InChIInChI=1S/C30H28N2O2S/c33-35(34,26-16-8-3-9-17-26)32-21-20-30(22-24-12-4-1-5-13-24)27-18-10-11-19-28(27)31(29(30)32)23-25-14-6-2-7-15-25/h1-19,29H,20-23H2
InChIKeyXOLZLDJBFAHFOT-UHFFFAOYSA-N
XLogP5.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
CID 132508524
4-benzyl-3-methyl-8b-(3-methylbut-2-enyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
CID 44562321
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]-(4-methylphenyl)methanone
CID 156600221
(3aS,8bS)-4-benzyl-8b-butyl-1,2,3,3a-tetrahydrocyclopenta[b]indole
CID 134947118
(1R,4aS,8aR)-2-(benzenesulfonyl)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 7273353
1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one
CID 155565601
(2S)-1-(benzenesulfonyl)-2-(chloromethyl)aziridine
CID 7368706
4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
CID 162546062
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 101007371
[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 1190427

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 132508525) is 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is O=S(=O)(c1ccccc1)N1CCC2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)C12.
What is the InChIKey of 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is XOLZLDJBFAHFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O2S/c33-35(34,26-16-8-3-9-17-26)32-21-20-30(22-24-12-4-1-5-13-24)27-18-10-11-19-28(27)31(29(30)32)23-25-14-6-2-7-15-25/h1-19,29H,20-23H2.
What are the key properties of 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 480.63 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 132508525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).