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

C30H29F3N2O5 — CID 123697067

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

tert-butyl 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 123697067) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is tert-butyl 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-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-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
• PubChem CID: 123697067
• Molecular Formula: C30H29F3N2O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: tert-butyl 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
• SMILES: CC1=C(C)C(OC=C2C(=O)N(C(=O)OC(C)(C)C)C3c4ccccc4CC23)N(c2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C30H29F3N2O5/c1-16-17(2)27(34(25(16)36)20-11-8-10-19(14-20)30(31,32)33)39-15-23-22-13-18-9-6-7-12-21(18)24(22)35(26(23)37)28(38)40-29(3,4)5/h6-12,14-15,22,24,27H,13H2,1-5H3
• InChIKey: IXVMOYYEBYTTLM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.31
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-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-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-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (CID 123697067) is tert-butyl 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-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-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-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-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is CC1=C(C)C(OC=C2C(=O)N(C(=O)OC(C)(C)C)C3c4ccccc4CC23)N(c2cccc(C(F)(F)F)c2)C1=O.

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

The InChIKey is IXVMOYYEBYTTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-16-17(2)27(34(25(16)36)20-11-8-10-19(14-20)30(31,32)33)39-15-23-22-13-18-9-6-7-12-21(18)24(22)35(26(23)37)28(38)40-29(3,4)5/h6-12,14-15,22,24,27H,13H2,1-5H3.

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

tert-butyl 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 123697067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).