3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one

C18H16BrNO3 — CID 4569267

IUPAC3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(Br)c(C=C2C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C18H16BrNO3/c1-3-23-17-10-14(19)11(9-16(17)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyCAPHWPHBXONBLI-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.35
Rot. Bonds4

About 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one

3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one (PubChem CID 4569267) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
PubChem CID4569267
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
SMILESCCOc1cc(Br)c(C=C2C(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C18H16BrNO3/c1-3-23-17-10-14(19)11(9-16(17)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyCAPHWPHBXONBLI-UHFFFAOYSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
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-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-1H-indol-2-one
CID 126125008
2-[5-bromo-2-ethoxy-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetamide
CID 19578363
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-chloro-1H-indol-2-one
CID 21370163
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 697114
(3E)-3-[(2,5-dimethoxy-4-methylphenyl)methylidene]-1H-indol-2-one
CID 112979013
(3E)-3-[(2-bromo-4-butoxy-5-methoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21374163
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126228016
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060
(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 126118994
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
3-[(4-ethoxyphenyl)methylidene]-1H-indol-2-one
CID 2803146

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The IUPAC name of 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one (CID 4569267) is 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one is CCOc1cc(Br)c(C=C2C(=O)Nc3ccccc32)cc1OC.
What is the InChIKey of 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
The InChIKey is CAPHWPHBXONBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-3-23-17-10-14(19)11(9-16(17)22-2)8-13-12-6-4-5-7-15(12)20-18(13)21/h4-10H,3H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one?
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one has a molecular weight of 374.23 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 4569267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).