3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

C26H29N3O3 — CID 162886135

IUPAC3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2cc3c(cc2c1C=C1NC(=O)C2CCCN2C1=O)C=CC(C)(C)O3
InChIInChI=1S/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12-14,20,27H,1,7-8,11H2,2-5H3,(H,28,30)
InChIKeyAKAUPSSPCRCSAB-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.28
Rot. Bonds3

About 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione

3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 162886135) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID162886135
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CC(C)(C)c1[nH]c2cc3c(cc2c1C=C1NC(=O)C2CCCN2C1=O)C=CC(C)(C)O3
InChIInChI=1S/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12-14,20,27H,1,7-8,11H2,2-5H3,(H,28,30)
InChIKeyAKAUPSSPCRCSAB-UHFFFAOYSA-N
XLogP4.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.28
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 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 162886135) is 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is C=CC(C)(C)c1[nH]c2cc3c(cc2c1C=C1NC(=O)C2CCCN2C1=O)C=CC(C)(C)O3.
What is the InChIKey of 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is AKAUPSSPCRCSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-6-25(2,3)22-17(13-19-24(31)29-11-7-8-20(29)23(30)28-19)16-12-15-9-10-26(4,5)32-21(15)14-18(16)27-22/h6,9-10,12-14,20,27H,1,7-8,11H2,2-5H3,(H,28,30).
What are the key properties of 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione?
3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 431.54 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-8H-pyrano[3,2-f]indol-6-yl]methylidene]-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 162886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).