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

C26H22FNO6 — CID 127032363

IUPAC(3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C26H22FNO6/c1-31-21-8-5-14(24(29)16-11-22(32-2)25(34-4)23(12-16)33-3)9-15(21)10-19-18-13-17(27)6-7-20(18)28-26(19)30/h5-13H,1-4H3,(H,28,30)/b19-10+
InChIKeyYHHPBCZYFNTBFJ-VXLYETTFSA-N
MW463.46 g/mol
LogP4.58
Rot. Bonds7

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

(3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one (PubChem CID 127032363) has the molecular formula C26H22FNO6 and a molecular weight of 463.46 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one
PubChem CID127032363
Molecular FormulaC26H22FNO6
Molecular Weight463.46 g/mol
Exact Mass463.14
IUPAC Name(3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C26H22FNO6/c1-31-21-8-5-14(24(29)16-11-22(32-2)25(34-4)23(12-16)33-3)9-15(21)10-19-18-13-17(27)6-7-20(18)28-26(19)30/h5-13H,1-4H3,(H,28,30)/b19-10+
InChIKeyYHHPBCZYFNTBFJ-VXLYETTFSA-N
XLogP4.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one (CID 127032363) is (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one is COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one?
The InChIKey is YHHPBCZYFNTBFJ-VXLYETTFSA-N. The full InChI is InChI=1S/C26H22FNO6/c1-31-21-8-5-14(24(29)16-11-22(32-2)25(34-4)23(12-16)33-3)9-15(21)10-19-18-13-17(27)6-7-20(18)28-26(19)30/h5-13H,1-4H3,(H,28,30)/b19-10+.
What are the key properties of (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one?
(3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one has a molecular weight of 463.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[[2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 127032363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).