tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

C28H27FN2O5 — CID 123758652

About tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 123758652) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
• PubChem CID: 123758652
• Molecular Formula: C28H27FN2O5
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.19
• IUPAC Name: tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
• SMILES: CC1=CC(OC=C2C(=O)N(C(=O)OC(C)(C)C)C3c4ccccc4CC23)N(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C28H27FN2O5/c1-16-13-23(30(25(16)32)19-11-9-18(29)10-12-19)35-15-22-21-14-17-7-5-6-8-20(17)24(21)31(26(22)33)27(34)36-28(2,3)4/h5-13,15,21,23-24H,14H2,1-4H3
• InChIKey: DKUKVWNSVBNMQC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (CID 123758652) is tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is CC1=CC(OC=C2C(=O)N(C(=O)OC(C)(C)C)C3c4ccccc4CC23)N(c2ccc(F)cc2)C1=O.

What is the InChIKey of tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

The InChIKey is DKUKVWNSVBNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-16-13-23(30(25(16)32)19-11-9-18(29)10-12-19)35-15-22-21-14-17-7-5-6-8-20(17)24(21)31(26(22)33)27(34)36-28(2,3)4/h5-13,15,21,23-24H,14H2,1-4H3.

What are the key properties of tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?

tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-(4-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 123758652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).