(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one

C27H26BrNO3 — CID 126122118

IUPAC(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
SMILESCCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H26BrNO3/c1-4-29-24-9-7-6-8-21(24)22(27(29)30)14-20-15-23(28)26(25(16-20)31-5-2)32-17-19-12-10-18(3)11-13-19/h6-16H,4-5,17H2,1-3H3/b22-14-
InChIKeyHKPOXPAYXAEPRJ-HMAPJEAMSA-N
MW492.41 g/mol
LogP6.64
Rot. Bonds7

About (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one

(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one (PubChem CID 126122118) has the molecular formula C27H26BrNO3 and a molecular weight of 492.41 g/mol. Its IUPAC name is (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
PubChem CID126122118
Molecular FormulaC27H26BrNO3
Molecular Weight492.41 g/mol
Exact Mass491.11
IUPAC Name(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
SMILESCCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C27H26BrNO3/c1-4-29-24-9-7-6-8-21(24)22(27(29)30)14-20-15-23(28)26(25(16-20)31-5-2)32-17-19-12-10-18(3)11-13-19/h6-16H,4-5,17H2,1-3H3/b22-14-
InChIKeyHKPOXPAYXAEPRJ-HMAPJEAMSA-N
XLogP6.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1-ethylindol-2-one
CID 126128152
(3Z)-3-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122400
(3Z)-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126118552
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
(3Z)-3-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-propylindol-2-one
CID 126116778
(3Z)-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126117656
(3Z)-3-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one
CID 126122201
(3Z)-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-propylindol-2-one
CID 126125832
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668861
5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3714254
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?
The IUPAC name of (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one (CID 126122118) is (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one.
What is the SMILES notation for (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?
The canonical SMILES for (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one is CCOc1cc(/C=C2\C(=O)N(CC)c3ccccc32)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?
The InChIKey is HKPOXPAYXAEPRJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H26BrNO3/c1-4-29-24-9-7-6-8-21(24)22(27(29)30)14-20-15-23(28)26(25(16-20)31-5-2)32-17-19-12-10-18(3)11-13-19/h6-16H,4-5,17H2,1-3H3/b22-14-.
What are the key properties of (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one?
(3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one has a molecular weight of 492.41 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-ethylindol-2-one is sourced from PubChem (CID 126122118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).