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

C25H18F6N2O3 — CID 123469160

IUPAC3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC1=CC(OC=C2C(=O)NC3c4ccccc4CC23)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H18F6N2O3/c1-12-6-20(36-11-19-18-7-13-4-2-3-5-17(13)21(18)32-22(19)34)33(23(12)35)16-9-14(24(26,27)28)8-15(10-16)25(29,30)31/h2-6,8-11,18,20-21H,7H2,1H3,(H,32,34)
InChIKeyCVBUGCZYDFSXOZ-UHFFFAOYSA-N
MW508.42 g/mol
LogP5.29
Rot. Bonds3

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

3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 123469160) has the molecular formula C25H18F6N2O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

Compound Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
PubChem CID123469160
Molecular FormulaC25H18F6N2O3
Molecular Weight508.42 g/mol
Exact Mass508.12
IUPAC Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
SMILESCC1=CC(OC=C2C(=O)NC3c4ccccc4CC23)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C25H18F6N2O3/c1-12-6-20(36-11-19-18-7-13-4-2-3-5-17(13)21(18)32-22(19)34)33(23(12)35)16-9-14(24(26,27)28)8-15(10-16)25(29,30)31/h2-6,8-11,18,20-21H,7H2,1H3,(H,32,34)
InChIKeyCVBUGCZYDFSXOZ-UHFFFAOYSA-N
XLogP5.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 55.29
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'}

Analyze 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 123469160) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.
What is the SMILES notation for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The canonical SMILES for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is CC1=CC(OC=C2C(=O)NC3c4ccccc4CC23)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
The InChIKey is CVBUGCZYDFSXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O3/c1-12-6-20(36-11-19-18-7-13-4-2-3-5-17(13)21(18)32-22(19)34)33(23(12)35)16-9-14(24(26,27)28)8-15(10-16)25(29,30)31/h2-6,8-11,18,20-21H,7H2,1H3,(H,32,34).
What are the key properties of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?
3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 508.42 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 123469160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).