(3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

C23H27N3O3 — CID 156581984

IUPAC(3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@H]2CC[C@@H](OCC)N2C1=O
InChIInChI=1S/C23H27N3O3/c1-5-23(3,4)20-15(14-9-7-8-10-16(14)24-20)13-17-22(28)26-18(21(27)25-17)11-12-19(26)29-6-2/h5,7-10,13,18-19,24H,1,6,11-12H2,2-4H3,(H,25,27)/b17-13-/t18-,19+/m0/s1
InChIKeyWOWPMMVRUBMZAE-RCJGQPJSSA-N
MW393.49 g/mol
LogP3.46
Rot. Bonds5

About (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 156581984) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID156581984
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@H]2CC[C@@H](OCC)N2C1=O
InChIInChI=1S/C23H27N3O3/c1-5-23(3,4)20-15(14-9-7-8-10-16(14)24-20)13-17-22(28)26-18(21(27)25-17)11-12-19(26)29-6-2/h5,7-10,13,18-19,24H,1,6,11-12H2,2-4H3,(H,25,27)/b17-13-/t18-,19+/m0/s1
InChIKeyWOWPMMVRUBMZAE-RCJGQPJSSA-N
XLogP3.46
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 156581984) is (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@H]2CC[C@@H](OCC)N2C1=O.
What is the InChIKey of (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is WOWPMMVRUBMZAE-RCJGQPJSSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-5-23(3,4)20-15(14-9-7-8-10-16(14)24-20)13-17-22(28)26-18(21(27)25-17)11-12-19(26)29-6-2/h5,7-10,13,18-19,24H,1,6,11-12H2,2-4H3,(H,25,27)/b17-13-/t18-,19+/m0/s1.
What are the key properties of (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 393.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6R,8aS)-6-ethoxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 156581984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).