(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one

C18H16INO3 — CID 126118994

IUPAC(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(I)c1OC
InChIInChI=1S/C18H16INO3/c1-3-23-16-10-11(9-14(19)17(16)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-10H,3H2,1-2H3,(H,20,21)/b13-8-
InChIKeyFYFBWSGZNAIQNZ-JYRVWZFOSA-N
MW421.23 g/mol
LogP4.19
Rot. Bonds4

About (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one

(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 126118994) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID126118994
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Name(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(I)c1OC
InChIInChI=1S/C18H16INO3/c1-3-23-16-10-11(9-14(19)17(16)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-10H,3H2,1-2H3,(H,20,21)/b13-8-
InChIKeyFYFBWSGZNAIQNZ-JYRVWZFOSA-N
XLogP4.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 46636220
(3Z)-3-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1H-indol-2-one
CID 69304942
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126245455
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124532917
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1H-indol-2-one
CID 4297775
1-(3-chlorophenyl)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861156
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 126027322
5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135445886
(5Z)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137166618

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one (CID 126118994) is (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one is CCOc1cc(/C=C2\C(=O)Nc3ccccc32)cc(I)c1OC.
What is the InChIKey of (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is FYFBWSGZNAIQNZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H16INO3/c1-3-23-16-10-11(9-14(19)17(16)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-10H,3H2,1-2H3,(H,20,21)/b13-8-.
What are the key properties of (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one?
(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 421.23 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 126118994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).