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

C19H17F3N2O — CID 955231

IUPAC(3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c(C)n1C1CC1
InChIInChI=1S/C19H17F3N2O/c1-10-7-12(11(2)24(10)14-4-5-14)8-16-15-6-3-13(19(20,21)22)9-17(15)23-18(16)25/h3,6-9,14H,4-5H2,1-2H3,(H,23,25)/b16-8+
InChIKeyJQTJIOMUTICYCF-LZYBPNLTSA-N
MW346.35 g/mol
LogP4.95
Rot. Bonds2

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

(3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 955231) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID955231
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name(3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c(C)n1C1CC1
InChIInChI=1S/C19H17F3N2O/c1-10-7-12(11(2)24(10)14-4-5-14)8-16-15-6-3-13(19(20,21)22)9-17(15)23-18(16)25/h3,6-9,14H,4-5H2,1-2H3,(H,23,25)/b16-8+
InChIKeyJQTJIOMUTICYCF-LZYBPNLTSA-N
XLogP4.95
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374140
(3Z)-3-[(2-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 955415
5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2263663
(3Z)-3-(naphthalen-1-ylmethylidene)-6-(trifluoromethyl)-1H-indol-2-one
CID 126112448
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
(3Z)-3-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126110677
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
N-[4-[[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenyl]acetamide
CID 2768382
(3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374196
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 54490013
(3E)-6-chloro-3-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1H-indol-2-one
CID 21370127

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 955231) is (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is Cc1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c(C)n1C1CC1.
What is the InChIKey of (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is JQTJIOMUTICYCF-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H17F3N2O/c1-10-7-12(11(2)24(10)14-4-5-14)8-16-15-6-3-13(19(20,21)22)9-17(15)23-18(16)25/h3,6-9,14H,4-5H2,1-2H3,(H,23,25)/b16-8+.
What are the key properties of (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 346.35 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 955231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).