(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C20H18F3NO2 — CID 21373979

IUPAC(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCCCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C20H18F3NO2/c1-2-3-10-26-15-7-4-13(5-8-15)11-17-16-9-6-14(20(21,22)23)12-18(16)24-19(17)25/h4-9,11-12H,2-3,10H2,1H3,(H,24,25)/b17-11+
InChIKeyHZTSYKFLVMFFRT-GZTJUZNOSA-N
MW361.36 g/mol
LogP5.38
Rot. Bonds5

About (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21373979) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21373979
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCCCCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C20H18F3NO2/c1-2-3-10-26-15-7-4-13(5-8-15)11-17-16-9-6-14(20(21,22)23)12-18(16)24-19(17)25/h4-9,11-12H,2-3,10H2,1H3,(H,24,25)/b17-11+
InChIKeyHZTSYKFLVMFFRT-GZTJUZNOSA-N
XLogP5.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374178
(3E)-3-[[4-[2-(4-chlorophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374160
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374163
N-[4-[[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenyl]acetamide
CID 2768382
(3E)-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374036
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 54490013
(3Z)-3-[[7-[3-(dimethylamino)propoxy]-3-methylazulen-1-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 25264341
(3E)-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374021
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126105013
(3Z)-3-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126112314

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21373979) is (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is CCCCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is HZTSYKFLVMFFRT-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-2-3-10-26-15-7-4-13(5-8-15)11-17-16-9-6-14(20(21,22)23)12-18(16)24-19(17)25/h4-9,11-12H,2-3,10H2,1H3,(H,24,25)/b17-11+.
What are the key properties of (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 361.36 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21373979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).