(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one

C21H18ClNO5 — CID 74221211

IUPAC(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C/C(=O)/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC
InChIInChI=1S/C21H18ClNO5/c1-26-18-8-12(9-19(27-2)20(18)28-3)4-6-14(24)11-16-15-10-13(22)5-7-17(15)23-21(16)25/h4-11H,1-3H3,(H,23,25)/b6-4+,16-11+
InChIKeyJANQEGXBWSKGGU-WAKFUBCGSA-N
MW399.83 g/mol
LogP3.98
Rot. Bonds6

About (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one (PubChem CID 74221211) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
PubChem CID74221211
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C/C(=O)/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC
InChIInChI=1S/C21H18ClNO5/c1-26-18-8-12(9-19(27-2)20(18)28-3)4-6-14(24)11-16-15-10-13(22)5-7-17(15)23-21(16)25/h4-11H,1-3H3,(H,23,25)/b6-4+,16-11+
InChIKeyJANQEGXBWSKGGU-WAKFUBCGSA-N
XLogP3.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
CID 118314797
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949569
(3E)-3-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 74221213
3-[4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 123982841
N-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]acetamide
CID 155758920
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009
(3Z)-5-bromo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 6075235
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
CID 7947119

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one (CID 74221211) is (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one is COc1cc(/C=C/C(=O)/C=C2/C(=O)Nc3ccc(Cl)cc32)cc(OC)c1OC.
What is the InChIKey of (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
The InChIKey is JANQEGXBWSKGGU-WAKFUBCGSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-26-18-8-12(9-19(27-2)20(18)28-3)4-6-14(24)11-16-15-10-13(22)5-7-17(15)23-21(16)25/h4-11H,1-3H3,(H,23,25)/b6-4+,16-11+.
What are the key properties of (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one has a molecular weight of 399.83 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one is sourced from PubChem (CID 74221211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).