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

C18H16INO3 — CID 126126889

IUPAC(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)c2ccccc21
InChIInChI=1S/C18H16INO3/c1-3-20-15-7-5-4-6-12(15)13(18(20)22)8-11-9-14(19)17(21)16(10-11)23-2/h4-10,21H,3H2,1-2H3/b13-8-
InChIKeyUJLDBQZRFYVBPD-JYRVWZFOSA-N
MW421.23 g/mol
LogP3.91
Rot. Bonds3

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

(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one (PubChem CID 126126889) has the molecular formula C18H16INO3 and a molecular weight of 421.23 g/mol. Its IUPAC name is (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
PubChem CID126126889
Molecular FormulaC18H16INO3
Molecular Weight421.23 g/mol
Exact Mass421.02
IUPAC Name(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)c2ccccc21
InChIInChI=1S/C18H16INO3/c1-3-20-15-7-5-4-6-12(15)13(18(20)22)8-11-9-14(19)17(21)16(10-11)23-2/h4-10,21H,3H2,1-2H3/b13-8-
InChIKeyUJLDBQZRFYVBPD-JYRVWZFOSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 53.91
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'}

Analyze (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-1-ethyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]indol-2-one
CID 126118077
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
(3Z)-3-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
(3Z)-1-ethyl-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]indol-2-one
CID 126121868
(5E)-1-(2-ethoxyphenyl)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126248972
(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
CID 126128152
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126120168
(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(3Z)-3-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-1-propylindol-2-one
CID 126119444
(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126117481
(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126118552
(3E)-3-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126202963

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one?
The IUPAC name of (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one (CID 126126889) is (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one is CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)c2ccccc21.
What is the InChIKey of (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one?
The InChIKey is UJLDBQZRFYVBPD-JYRVWZFOSA-N. The full InChI is InChI=1S/C18H16INO3/c1-3-20-15-7-5-4-6-12(15)13(18(20)22)8-11-9-14(19)17(21)16(10-11)23-2/h4-10,21H,3H2,1-2H3/b13-8-.
What are the key properties of (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one?
(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one has a molecular weight of 421.23 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one is sourced from PubChem (CID 126126889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).