(3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C23H18BrF3N2O — CID 21374140

IUPAC(3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cc(-n2c(C)cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c2C)ccc1Br
InChIInChI=1S/C23H18BrF3N2O/c1-12-8-17(5-7-20(12)24)29-13(2)9-15(14(29)3)10-19-18-6-4-16(23(25,26)27)11-21(18)28-22(19)30/h4-11H,1-3H3,(H,28,30)/b19-10+
InChIKeySATMKFMNWDQHJB-VXLYETTFSA-N
MW475.31 g/mol
LogP6.68
Rot. Bonds2

About (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374140) has the molecular formula C23H18BrF3N2O and a molecular weight of 475.31 g/mol. Its IUPAC name is (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21374140
Molecular FormulaC23H18BrF3N2O
Molecular Weight475.31 g/mol
Exact Mass474.06
IUPAC Name(3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cc(-n2c(C)cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c2C)ccc1Br
InChIInChI=1S/C23H18BrF3N2O/c1-12-8-17(5-7-20(12)24)29-13(2)9-15(14(29)3)10-19-18-6-4-16(23(25,26)27)11-21(18)28-22(19)30/h4-11H,1-3H3,(H,28,30)/b19-10+
InChIKeySATMKFMNWDQHJB-VXLYETTFSA-N
XLogP6.68
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.31
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 955231
(3E)-3-[[1-(4-bromo-3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-chloro-1H-indol-2-one
CID 21370141
(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370127
(3E)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1H-indol-2-one
CID 964191
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126385505
(3Z)-3-[(2-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 955415
(3E)-6-chloro-3-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370109
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2322010
(3Z)-3-(naphthalen-1-ylmethylidene)-6-(trifluoromethyl)-1H-indol-2-one
CID 126112448
1-(4-bromo-3-methylphenyl)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1347447
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91122403
(5E)-5-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642516

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374140) is (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is Cc1cc(-n2c(C)cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c2C)ccc1Br.
What is the InChIKey of (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is SATMKFMNWDQHJB-VXLYETTFSA-N. The full InChI is InChI=1S/C23H18BrF3N2O/c1-12-8-17(5-7-20(12)24)29-13(2)9-15(14(29)3)10-19-18-6-4-16(23(25,26)27)11-21(18)28-22(19)30/h4-11H,1-3H3,(H,28,30)/b19-10+.
What are the key properties of (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 475.31 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).