(2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one

C25H21NO6S — CID 54763247

About (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one

(2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (PubChem CID 54763247) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one.

Molecular Properties

• Compound Name: (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
• PubChem CID: 54763247
• Molecular Formula: C25H21NO6S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.11
• IUPAC Name: (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one
• SMILES: CC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5scc6c5OCCO6)ccc4n3C)C2C)OC1=O
• InChI: InChI=1S/C25H21NO6S/c1-12-8-19(32-25(12)28)31-10-16-13(2)20-15-9-14(4-5-17(15)26(3)21(20)22(16)27)24-23-18(11-33-24)29-6-7-30-23/h4-5,8-11,13,19H,6-7H2,1-3H3/b16-10+
• InChIKey: GJUAGRMNTHWYBB-MHWRWJLKSA-N
• XLogP: 4.71
• TPSA: 75.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?

The IUPAC name of (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one (CID 54763247) is (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one.

What is the SMILES notation for (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?

The canonical SMILES for (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is CC1=CC(O/C=C2/C(=O)c3c(c4cc(-c5scc6c5OCCO6)ccc4n3C)C2C)OC1=O.

What is the InChIKey of (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?

The InChIKey is GJUAGRMNTHWYBB-MHWRWJLKSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-12-8-19(32-25(12)28)31-10-16-13(2)20-15-9-14(4-5-17(15)26(3)21(20)22(16)27)24-23-18(11-33-24)29-6-7-30-23/h4-5,8-11,13,19H,6-7H2,1-3H3/b16-10+.

What are the key properties of (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one?

(2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one has a molecular weight of 463.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1,4-dimethyl-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-1H-cyclopenta[b]indol-3-one is sourced from PubChem (CID 54763247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).