(3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C21H25N3O3 — CID 46217171

IUPAC(3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyDHOZDQLRUFUUQZ-IRXDYDNUSA-N
MW367.45 g/mol
LogP2.37
Rot. Bonds4

About (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 46217171) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID46217171
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/t16-,17-/m0/s1
InChIKeyDHOZDQLRUFUUQZ-IRXDYDNUSA-N
XLogP2.37
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 46217171) is (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C=CC(C)(C)c1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is DHOZDQLRUFUUQZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/t16-,17-/m0/s1.
What are the key properties of (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 367.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[[6-hydroxy-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 46217171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).