(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one

C23H22INO3 — CID 126119444

IUPAC(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
SMILESC#CCOc1c(I)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC
InChIInChI=1S/C23H22INO3/c1-4-11-25-20-10-8-7-9-17(20)18(23(25)26)13-16-14-19(24)22(28-12-5-2)21(15-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3/b18-13-
InChIKeyGOQFGLWOCXMXTK-AQTBWJFISA-N
MW487.34 g/mol
LogP5.00
Rot. Bonds7

About (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one

(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one (PubChem CID 126119444) has the molecular formula C23H22INO3 and a molecular weight of 487.34 g/mol. Its IUPAC name is (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
PubChem CID126119444
Molecular FormulaC23H22INO3
Molecular Weight487.34 g/mol
Exact Mass487.06
IUPAC Name(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
SMILESC#CCOc1c(I)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC
InChIInChI=1S/C23H22INO3/c1-4-11-25-20-10-8-7-9-17(20)18(23(25)26)13-16-14-19(24)22(28-12-5-2)21(15-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3/b18-13-
InChIKeyGOQFGLWOCXMXTK-AQTBWJFISA-N
XLogP5.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126128596
(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
CID 126128152
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126252029
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one
CID 126127135
(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
CID 126118077
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 126379137
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 126013980
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
CID 126124331
(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
CID 126126889
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126258400
(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122118
(5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126387552

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one?
The IUPAC name of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one (CID 126119444) is (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one.
What is the SMILES notation for (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one?
The canonical SMILES for (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one is C#CCOc1c(I)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OCC.
What is the InChIKey of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one?
The InChIKey is GOQFGLWOCXMXTK-AQTBWJFISA-N. The full InChI is InChI=1S/C23H22INO3/c1-4-11-25-20-10-8-7-9-17(20)18(23(25)26)13-16-14-19(24)22(28-12-5-2)21(15-16)27-6-3/h2,7-10,13-15H,4,6,11-12H2,1,3H3/b18-13-.
What are the key properties of (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one?
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one has a molecular weight of 487.34 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one is sourced from PubChem (CID 126119444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).