(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one

C27H24FNO5 — CID 127031470

IUPAC(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
SMILESC=C(c1ccc(OC)c(/C=C2/C(=O)Nc3ccc(F)cc32)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24FNO5/c1-15(17-12-24(32-3)26(34-5)25(13-17)33-4)16-6-9-23(31-2)18(10-16)11-21-20-14-19(28)7-8-22(20)29-27(21)30/h6-14H,1H2,2-5H3,(H,29,30)/b21-11+
InChIKeyLXVKENNDPCZENY-SRZZPIQSSA-N
MW461.49 g/mol
LogP5.41
Rot. Bonds7

About (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one

(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 127031470) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
PubChem CID127031470
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one
SMILESC=C(c1ccc(OC)c(/C=C2/C(=O)Nc3ccc(F)cc32)c1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H24FNO5/c1-15(17-12-24(32-3)26(34-5)25(13-17)33-4)16-6-9-23(31-2)18(10-16)11-21-20-14-19(28)7-8-22(20)29-27(21)30/h6-14H,1H2,2-5H3,(H,29,30)/b21-11+
InChIKeyLXVKENNDPCZENY-SRZZPIQSSA-N
XLogP5.41
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one (CID 127031470) is (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one is C=C(c1ccc(OC)c(/C=C2/C(=O)Nc3ccc(F)cc32)c1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is LXVKENNDPCZENY-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-15(17-12-24(32-3)26(34-5)25(13-17)33-4)16-6-9-23(31-2)18(10-16)11-21-20-14-19(28)7-8-22(20)29-27(21)30/h6-14H,1H2,2-5H3,(H,29,30)/b21-11+.
What are the key properties of (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 461.49 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127031470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).