3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C25H21F3N2O3 — CID 123908889

IUPAC3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC1=C(C)C(OC=C2C(=O)NC3c4ccccc4CC23)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H21F3N2O3/c1-13-14(2)24(30(23(13)32)17-8-5-7-16(11-17)25(26,27)28)33-12-20-19-10-15-6-3-4-9-18(15)21(19)29-22(20)31/h3-9,11-12,19,21,24H,10H2,1-2H3,(H,29,31)
InChIKeyLDMWEHUQZQCGEB-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.66
Rot. Bonds3

About 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 123908889) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID123908889
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC1=C(C)C(OC=C2C(=O)NC3c4ccccc4CC23)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H21F3N2O3/c1-13-14(2)24(30(23(13)32)17-8-5-7-16(11-17)25(26,27)28)33-12-20-19-10-15-6-3-4-9-18(15)21(19)29-22(20)31/h3-9,11-12,19,21,24H,10H2,1-2H3,(H,29,31)
InChIKeyLDMWEHUQZQCGEB-UHFFFAOYSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 123908889) is 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is CC1=C(C)C(OC=C2C(=O)NC3c4ccccc4CC23)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is LDMWEHUQZQCGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c1-13-14(2)24(30(23(13)32)17-8-5-7-16(11-17)25(26,27)28)33-12-20-19-10-15-6-3-4-9-18(15)21(19)29-22(20)31/h3-9,11-12,19,21,24H,10H2,1-2H3,(H,29,31).
What are the key properties of 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 454.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dimethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 123908889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).