(3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one

C20H13F3N2O — CID 22302892

IUPAC(3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F3N2O/c21-20(22,23)13-7-9-14(10-8-13)25-11-3-4-15(25)12-17-16-5-1-2-6-18(16)24-19(17)26/h1-12H,(H,24,26)/b17-12+
InChIKeyDHCUSFXCBZAYRM-SFQUDFHCSA-N
MW354.33 g/mol
LogP4.99
Rot. Bonds2

About (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one

(3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 22302892) has the molecular formula C20H13F3N2O and a molecular weight of 354.33 g/mol. Its IUPAC name is (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID22302892
Molecular FormulaC20H13F3N2O
Molecular Weight354.33 g/mol
Exact Mass354.10
IUPAC Name(3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F3N2O/c21-20(22,23)13-7-9-14(10-8-13)25-11-3-4-15(25)12-17-16-5-1-2-6-18(16)24-19(17)26/h1-12H,(H,24,26)/b17-12+
InChIKeyDHCUSFXCBZAYRM-SFQUDFHCSA-N
XLogP4.99
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 2741734
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
5-fluoro-3-[[4-(trifluoromethyl)phenyl]methylidene]-1H-indol-2-one
CID 71246090
(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21378125
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
8-(trifluoromethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 18690864
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
(3Z)-3-[(2-fluorophenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 955415
3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 174525243
1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 3483125
(3Z)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 124672233
1-phenyl-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 16719924

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 22302892) is (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1cccn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is DHCUSFXCBZAYRM-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H13F3N2O/c21-20(22,23)13-7-9-14(10-8-13)25-11-3-4-15(25)12-17-16-5-1-2-6-18(16)24-19(17)26/h1-12H,(H,24,26)/b17-12+.
What are the key properties of (3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[1-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 354.33 g/mol, XLogP of 4.99, 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-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 22302892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).