4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H26N2O6 — CID 3628585

About 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 3628585) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 3628585
• Molecular Formula: C27H26N2O6
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.18
• IUPAC Name: 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CC4CCCO4)C34C(=O)N(C)c3ccccc34)ccc2O1
• InChI: InChI=1S/C27H26N2O6/c1-15-12-17-13-16(9-10-21(17)35-15)23(30)22-24(31)25(32)29(14-18-6-5-11-34-18)27(22)19-7-3-4-8-20(19)28(2)26(27)33/h3-4,7-10,13,15,18,30H,5-6,11-12,14H2,1-2H3
• InChIKey: SYHMYPNGCDMJRC-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 3628585) is 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CC4CCCO4)C34C(=O)N(C)c3ccccc34)ccc2O1.

What is the InChIKey of 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is SYHMYPNGCDMJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-15-12-17-13-16(9-10-21(17)35-15)23(30)22-24(31)25(32)29(14-18-6-5-11-34-18)27(22)19-7-3-4-8-20(19)28(2)26(27)33/h3-4,7-10,13,15,18,30H,5-6,11-12,14H2,1-2H3.

What are the key properties of 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 474.51 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-methyl-1'-(oxolan-2-ylmethyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 3628585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).