(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

C17H12BrNO3 — CID 6509922

IUPAC(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H12BrNO3/c1-22-12-5-2-10(3-6-12)16(20)9-14-13-8-11(18)4-7-15(13)19-17(14)21/h2-9H,1H3,(H,19,21)/b14-9-
InChIKeyQGBUWAJLMMCNQF-ZROIWOOFSA-N
MW358.19 g/mol
LogP3.68
Rot. Bonds3

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

(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 6509922) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID6509922
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C17H12BrNO3/c1-22-12-5-2-10(3-6-12)16(20)9-14-13-8-11(18)4-7-15(13)19-17(14)21/h2-9H,1H3,(H,19,21)/b14-9-
InChIKeyQGBUWAJLMMCNQF-ZROIWOOFSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.68
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 (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 6509922) is (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is COc1ccc(C(=O)/C=C2\C(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is QGBUWAJLMMCNQF-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-22-12-5-2-10(3-6-12)16(20)9-14-13-8-11(18)4-7-15(13)19-17(14)21/h2-9H,1H3,(H,19,21)/b14-9-.
What are the key properties of (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
(3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 358.19 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-bromo-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 6509922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).