(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one

C16H8F3I2NO3 — CID 69305785

IUPAC(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2/C1=C/c1cc(I)c(O)c(I)c1
InChIInChI=1S/C16H8F3I2NO3/c17-16(18,19)25-8-1-2-13-9(6-8)10(15(24)22-13)3-7-4-11(20)14(23)12(21)5-7/h1-6,23H,(H,22,24)/b10-3-
InChIKeyCZBGJXXRMDSGKY-KMKOMSMNSA-N
MW573.05 g/mol
LogP4.99
Rot. Bonds2

About (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one

(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one (PubChem CID 69305785) has the molecular formula C16H8F3I2NO3 and a molecular weight of 573.05 g/mol. Its IUPAC name is (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
PubChem CID69305785
Molecular FormulaC16H8F3I2NO3
Molecular Weight573.05 g/mol
Exact Mass572.85
IUPAC Name(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
SMILESO=C1Nc2ccc(OC(F)(F)F)cc2/C1=C/c1cc(I)c(O)c(I)c1
InChIInChI=1S/C16H8F3I2NO3/c17-16(18,19)25-8-1-2-13-9(6-8)10(15(24)22-13)3-7-4-11(20)14(23)12(21)5-7/h1-6,23H,(H,22,24)/b10-3-
InChIKeyCZBGJXXRMDSGKY-KMKOMSMNSA-N
XLogP4.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 69304942
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 46233648
(3E)-3-[(3-hydrazinyl-4-methylphenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one
CID 143823052
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
(3Z)-5-(2-chloroacetyl)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 87889964
(3E)-5-chloro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
CID 71245718
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57187568
6-fluoro-3-[[3-(trifluoromethoxy)phenyl]methylidene]-1H-indol-2-one
CID 71245803

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one (CID 69305785) is (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one is O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C/c1cc(I)c(O)c(I)c1.
What is the InChIKey of (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
The InChIKey is CZBGJXXRMDSGKY-KMKOMSMNSA-N. The full InChI is InChI=1S/C16H8F3I2NO3/c17-16(18,19)25-8-1-2-13-9(6-8)10(15(24)22-13)3-7-4-11(20)14(23)12(21)5-7/h1-6,23H,(H,22,24)/b10-3-.
What are the key properties of (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one?
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one has a molecular weight of 573.05 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-(trifluoromethoxy)-1H-indol-2-one is sourced from PubChem (CID 69305785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).