3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one

C17H14INO2 — CID 57187568

IUPAC3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESCCOc1ccc(C=C2C(=O)Nc3ccc(I)cc32)cc1
InChIInChI=1S/C17H14INO2/c1-2-21-13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)
InChIKeyRUCSXODRBNRDDE-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.18
Rot. Bonds3

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

3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one (PubChem CID 57187568) has the molecular formula C17H14INO2 and a molecular weight of 391.21 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
PubChem CID57187568
Molecular FormulaC17H14INO2
Molecular Weight391.21 g/mol
Exact Mass391.01
IUPAC Name3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
SMILESCCOc1ccc(C=C2C(=O)Nc3ccc(I)cc32)cc1
InChIInChI=1S/C17H14INO2/c1-2-21-13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20)
InChIKeyRUCSXODRBNRDDE-UHFFFAOYSA-N
XLogP4.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146
3-[(4-ethoxyphenyl)methylidene]-5,6-dimethoxy-1H-indol-2-one
CID 936230
3-[(4-chlorophenyl)methylidene]-5-iodo-1H-indol-2-one
CID 56989643
3-[(3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57236339
5-iodo-3-(pyridin-4-ylmethylidene)-1H-indol-2-one
CID 57038442
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979053
5-iodo-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 57066860
5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 3498015
5-ethoxy-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
CID 78015992
5-iodo-3-(thiophen-3-ylmethylidene)-1H-indol-2-one
CID 57139698
3-[(3,5-ditert-butyl-4-methoxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 57103720
3-[(4-bromo-3,5-dihydroxyphenyl)methylidene]-5-iodo-1H-indol-2-one
CID 4115418

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The IUPAC name of 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one (CID 57187568) is 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one is CCOc1ccc(C=C2C(=O)Nc3ccc(I)cc32)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
The InChIKey is RUCSXODRBNRDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO2/c1-2-21-13-6-3-11(4-7-13)9-15-14-10-12(18)5-8-16(14)19-17(15)20/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one?
3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one has a molecular weight of 391.21 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methylidene]-5-iodo-1H-indol-2-one is sourced from PubChem (CID 57187568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).