3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C23H24F3NO2 — CID 54490013

IUPAC3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1c(C(C)C)cc(C=C2C(=O)Nc3cc(C(F)(F)F)ccc32)cc1C(C)C
InChIInChI=1S/C23H24F3NO2/c1-12(2)17-8-14(9-18(13(3)4)21(17)29-5)10-19-16-7-6-15(23(24,25)26)11-20(16)27-22(19)28/h6-13H,1-5H3,(H,27,28)
InChIKeyXVAPTBXVXIUUOK-UHFFFAOYSA-N
MW403.44 g/mol
LogP6.45
Rot. Bonds4

About 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 54490013) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID54490013
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Name3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESCOc1c(C(C)C)cc(C=C2C(=O)Nc3cc(C(F)(F)F)ccc32)cc1C(C)C
InChIInChI=1S/C23H24F3NO2/c1-12(2)17-8-14(9-18(13(3)4)21(17)29-5)10-19-16-7-6-15(23(24,25)26)11-20(16)27-22(19)28/h6-13H,1-5H3,(H,27,28)
InChIKeyXVAPTBXVXIUUOK-UHFFFAOYSA-N
XLogP6.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-amino-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500204
5-fluoro-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 54391150
(3E)-5-methoxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500303
(3E)-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-5-methyl-1H-indol-2-one
CID 22500209
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373991
6-hydroxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one;N-[3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-2-oxo-1H-indol-6-yl]acetamide
CID 158270852
(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126107167
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
N-[4-[[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]phenyl]acetamide
CID 2768382
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 126105013
(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374178

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 54490013) is 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is COc1c(C(C)C)cc(C=C2C(=O)Nc3cc(C(F)(F)F)ccc32)cc1C(C)C.
What is the InChIKey of 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is XVAPTBXVXIUUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO2/c1-12(2)17-8-14(9-18(13(3)4)21(17)29-5)10-19-16-7-6-15(23(24,25)26)11-20(16)27-22(19)28/h6-13H,1-5H3,(H,27,28).
What are the key properties of 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 403.44 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 54490013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).