(3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one

C19H14BrNO3 — CID 177381514

IUPAC(3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H14BrNO3/c1-24-15-7-3-12(4-8-15)2-6-14(22)11-17-16-9-5-13(20)10-18(16)21-19(17)23/h2-11H,1H3,(H,21,23)/b6-2+,17-11+
InChIKeyJGWXTXMXVIFIMG-XQUFAZJDSA-N
MW384.23 g/mol
LogP4.08
Rot. Bonds4

About (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one

(3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one (PubChem CID 177381514) has the molecular formula C19H14BrNO3 and a molecular weight of 384.23 g/mol. Its IUPAC name is (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
PubChem CID177381514
Molecular FormulaC19H14BrNO3
Molecular Weight384.23 g/mol
Exact Mass383.02
IUPAC Name(3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C/C(=O)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H14BrNO3/c1-24-15-7-3-12(4-8-15)2-6-14(22)11-17-16-9-5-13(20)10-18(16)21-19(17)23/h2-11H,1H3,(H,21,23)/b6-2+,17-11+
InChIKeyJGWXTXMXVIFIMG-XQUFAZJDSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one (CID 177381514) is (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one is COc1ccc(/C=C/C(=O)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1.
What is the InChIKey of (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
The InChIKey is JGWXTXMXVIFIMG-XQUFAZJDSA-N. The full InChI is InChI=1S/C19H14BrNO3/c1-24-15-7-3-12(4-8-15)2-6-14(22)11-17-16-9-5-13(20)10-18(16)21-19(17)23/h2-11H,1H3,(H,21,23)/b6-2+,17-11+.
What are the key properties of (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one?
(3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one has a molecular weight of 384.23 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enylidene]-1H-indol-2-one is sourced from PubChem (CID 177381514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).