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

C21H25N3O4 — CID 74400371

IUPAC3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc(O)ccc21
InChIInChI=1S/C21H25N3O4/c1-4-20(2,3)21(13-8-7-12(25)10-14(13)23-19(21)28)11-15-18(27)24-9-5-6-16(24)17(26)22-15/h4,7-8,10,15-16,25H,1,5-6,9,11H2,2-3H3,(H,22,26)(H,23,28)
InChIKeyYTISGDQKEGUAFL-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.67
Rot. Bonds4

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

3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 74400371) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID74400371
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc(O)ccc21
InChIInChI=1S/C21H25N3O4/c1-4-20(2,3)21(13-8-7-12(25)10-14(13)23-19(21)28)11-15-18(27)24-9-5-6-16(24)17(26)22-15/h4,7-8,10,15-16,25H,1,5-6,9,11H2,2-3H3,(H,22,26)(H,23,28)
InChIKeyYTISGDQKEGUAFL-UHFFFAOYSA-N
XLogP1.67
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 74400371) is 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-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 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-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(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc(O)ccc21.
What is the InChIKey of 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YTISGDQKEGUAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-20(2,3)21(13-8-7-12(25)10-14(13)23-19(21)28)11-15-18(27)24-9-5-6-16(24)17(26)22-15/h4,7-8,10,15-16,25H,1,5-6,9,11H2,2-3H3,(H,22,26)(H,23,28).
What are the key properties of 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 383.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 74400371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).