(3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C21H21N3O3S — CID 11866059

IUPAC(3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@H](SCc3ccco3)[C@@H]12
InChIInChI=1S/C21H21N3O3S/c25-20-19-18(28-12-14-4-3-9-27-14)7-8-24(19)21(26)17(23-20)10-13-11-22-16-6-2-1-5-15(13)16/h1-6,9,11,17-19,22H,7-8,10,12H2,(H,23,25)/t17-,18+,19+/m1/s1
InChIKeyITARNFPPXFNSNF-QYZOEREBSA-N
MW395.48 g/mol
LogP2.70
Rot. Bonds5

About (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 11866059) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID11866059
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@H](SCc3ccco3)[C@@H]12
InChIInChI=1S/C21H21N3O3S/c25-20-19-18(28-12-14-4-3-9-27-14)7-8-24(19)21(26)17(23-20)10-13-11-22-16-6-2-1-5-15(13)16/h1-6,9,11,17-19,22H,7-8,10,12H2,(H,23,25)/t17-,18+,19+/m1/s1
InChIKeyITARNFPPXFNSNF-QYZOEREBSA-N
XLogP2.70
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione
CID 18449071
3-(1H-indol-3-ylmethyl)-2,3,6,7-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 3802080
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
CID 167927830
(3R,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(7S,9aR)-7-(1H-indol-3-ylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855609
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
2-hydroxy-N-[3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-phenylacetamide
CID 3854322
(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449

Frequently Asked Questions

What is the IUPAC name of (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 11866059) is (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC[C@H](SCc3ccco3)[C@@H]12.
What is the InChIKey of (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is ITARNFPPXFNSNF-QYZOEREBSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20-19-18(28-12-14-4-3-9-27-14)7-8-24(19)21(26)17(23-20)10-13-11-22-16-6-2-1-5-15(13)16/h1-6,9,11,17-19,22H,7-8,10,12H2,(H,23,25)/t17-,18+,19+/m1/s1.
What are the key properties of (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 395.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 11866059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).