(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one

C18H15Br2NO2 — CID 126117481

IUPAC(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2OC)c2ccccc21
InChIInChI=1S/C18H15Br2NO2/c1-3-21-16-7-5-4-6-13(16)14(18(21)22)9-11-8-12(19)10-15(20)17(11)23-2/h4-10H,3H2,1-2H3/b14-9-
InChIKeyBZQMSOMZMDEQKG-ZROIWOOFSA-N
MW437.13 g/mol
LogP5.13
Rot. Bonds3

About (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one

(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one (PubChem CID 126117481) has the molecular formula C18H15Br2NO2 and a molecular weight of 437.13 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one
PubChem CID126117481
Molecular FormulaC18H15Br2NO2
Molecular Weight437.13 g/mol
Exact Mass434.95
IUPAC Name(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2OC)c2ccccc21
InChIInChI=1S/C18H15Br2NO2/c1-3-21-16-7-5-4-6-13(16)14(18(21)22)9-11-8-12(19)10-15(20)17(11)23-2/h4-10H,3H2,1-2H3/b14-9-
InChIKeyBZQMSOMZMDEQKG-ZROIWOOFSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.13
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-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

(3E)-3-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126204603
(3Z)-3-[(4,5-dimethoxy-2-methylphenyl)methylidene]-1-ethylindol-2-one
CID 126119662
(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126120168
(3E)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1-ethylindol-2-one
CID 126200184
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
(3E)-3-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126202963
1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 951638
(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126118552
(3Z)-1-ethyl-3-(1H-indol-3-ylmethylidene)indol-2-one
CID 5425458
(3Z)-3-[(2,4-diethoxyphenyl)methylidene]-1-ethylindol-2-one
CID 126117097
(3Z)-1-ethyl-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]indol-2-one
CID 126126889
(3Z)-3-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126121163

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one?
The IUPAC name of (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one (CID 126117481) is (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one.
What is the SMILES notation for (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one?
The canonical SMILES for (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one is CCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2OC)c2ccccc21.
What is the InChIKey of (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one?
The InChIKey is BZQMSOMZMDEQKG-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H15Br2NO2/c1-3-21-16-7-5-4-6-13(16)14(18(21)22)9-11-8-12(19)10-15(20)17(11)23-2/h4-10H,3H2,1-2H3/b14-9-.
What are the key properties of (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one?
(3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one has a molecular weight of 437.13 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126117481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).