(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide

C19H22BrNS — CID 54587671

IUPAC(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21NS.BrH/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18;/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyGPESYRGZLYHCAN-HLRBRJAUSA-N
MW376.36 g/mol
LogP5.27
Rot. Bonds2

About (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide

(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (PubChem CID 54587671) has the molecular formula C19H22BrNS and a molecular weight of 376.36 g/mol. Its IUPAC name is (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.

Molecular Properties

Compound Name(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
PubChem CID54587671
Molecular FormulaC19H22BrNS
Molecular Weight376.36 g/mol
Exact Mass375.07
IUPAC Name(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21NS.BrH/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18;/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyGPESYRGZLYHCAN-HLRBRJAUSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The IUPAC name of (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (CID 54587671) is (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.
What is the SMILES notation for (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The canonical SMILES for (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is Br.CSc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1.
What is the InChIKey of (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The InChIKey is GPESYRGZLYHCAN-HLRBRJAUSA-N. The full InChI is InChI=1S/C19H21NS.BrH/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18;/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3;1H/t18-,19-;/m0./s1.
What are the key properties of (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide has a molecular weight of 376.36 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is sourced from PubChem (CID 54587671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).