(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one

C21H20INO3 — CID 126118077

IUPAC(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
SMILESC=CCOc1c(I)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OC
InChIInChI=1S/C21H20INO3/c1-4-10-26-20-17(22)12-14(13-19(20)25-3)11-16-15-8-6-7-9-18(15)23(5-2)21(16)24/h4,6-9,11-13H,1,5,10H2,2-3H3/b16-11-
InChIKeyCOUCFPHPYPUGLO-WJDWOHSUSA-N
MW461.30 g/mol
LogP4.77
Rot. Bonds6

About (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one

(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one (PubChem CID 126118077) has the molecular formula C21H20INO3 and a molecular weight of 461.30 g/mol. Its IUPAC name is (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
PubChem CID126118077
Molecular FormulaC21H20INO3
Molecular Weight461.30 g/mol
Exact Mass461.05
IUPAC Name(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
SMILESC=CCOc1c(I)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OC
InChIInChI=1S/C21H20INO3/c1-4-10-26-20-17(22)12-14(13-19(20)25-3)11-16-15-8-6-7-9-18(15)23(5-2)21(16)24/h4,6-9,11-13H,1,5,10H2,2-3H3/b16-11-
InChIKeyCOUCFPHPYPUGLO-WJDWOHSUSA-N
XLogP4.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
CID 126126889
(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
CID 126128152
(3Z)-3-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-propylindol-2-one
CID 126127135
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
CID 126119444
(5Z)-3-ethyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126012566
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126128596
(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126252247
(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126118552
(3Z)-3-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126122608
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
(5Z)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132727

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one?
The IUPAC name of (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one (CID 126118077) is (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one is C=CCOc1c(I)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OC.
What is the InChIKey of (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one?
The InChIKey is COUCFPHPYPUGLO-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H20INO3/c1-4-10-26-20-17(22)12-14(13-19(20)25-3)11-16-15-8-6-7-9-18(15)23(5-2)21(16)24/h4,6-9,11-13H,1,5,10H2,2-3H3/b16-11-.
What are the key properties of (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one?
(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one has a molecular weight of 461.30 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one is sourced from PubChem (CID 126118077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).