5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

C18H14ClNO4 — CID 71949569

IUPAC5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)C=C2C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C18H14ClNO4/c1-23-16-6-3-10(7-17(16)24-2)15(21)9-13-12-8-11(19)4-5-14(12)20-18(13)22/h3-9H,1-2H3,(H,20,22)
InChIKeyGLLIVBOKDZAXTH-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.58
Rot. Bonds4

About 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 71949569) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID71949569
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)C=C2C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C18H14ClNO4/c1-23-16-6-3-10(7-17(16)24-2)15(21)9-13-12-8-11(19)4-5-14(12)20-18(13)22/h3-9H,1-2H3,(H,20,22)
InChIKeyGLLIVBOKDZAXTH-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 947880
5-chloro-3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 71949523
(3E)-5-chloro-3-[(E)-2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enylidene]-1H-indol-2-one
CID 74221211
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
(3E)-5-chloro-3-[(2-methoxy-5-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 112979126
(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 171663391
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3E)-5-chloro-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]-1H-indol-2-one
CID 113196253
(3Z)-5-chloro-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1H-indol-2-one
CID 172653613
(3E)-5-chloro-3-[(2-ethoxynaphthalen-1-yl)methylidene]-1H-indol-2-one
CID 7947115
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 71949569) is 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is COc1ccc(C(=O)C=C2C(=O)Nc3ccc(Cl)cc32)cc1OC.
What is the InChIKey of 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is GLLIVBOKDZAXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-23-16-6-3-10(7-17(16)24-2)15(21)9-13-12-8-11(19)4-5-14(12)20-18(13)22/h3-9H,1-2H3,(H,20,22).
What are the key properties of 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 343.77 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 71949569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).