(3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

C17H13NO3 — CID 744222

IUPAC(3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C17H13NO3/c1-21-12-8-6-11(7-9-12)16(19)10-14-13-4-2-3-5-15(13)18-17(14)20/h2-10H,1H3,(H,18,20)/b14-10+
InChIKeyKQIKRDLGFQRRBF-GXDHUFHOSA-N
MW279.30 g/mol
LogP2.91
Rot. Bonds3

About (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one

(3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (PubChem CID 744222) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
PubChem CID744222
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one
SMILESCOc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C17H13NO3/c1-21-12-8-6-11(7-9-12)16(19)10-14-13-4-2-3-5-15(13)18-17(14)20/h2-10H,1H3,(H,18,20)/b14-10+
InChIKeyKQIKRDLGFQRRBF-GXDHUFHOSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.91
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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Related Compounds

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CID 48041
Encainide Hydrochloride
CID 48040
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IC261
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5-Methoxyisatin
CID 38333
3-Amino-4-methoxybenzanilide
CID 8426
4-Methoxy-N-(4-methoxyphenyl)benzamide
CID 346815
N-(4-methoxyphenyl)-4-methylbenzamide
CID 531829
VU0357121
CID 2296132
2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
4-Methoxy-N-(1-naphthyl)benzamide
CID 303390
4-Methoxy-N-phenylbenzohydroxamic acid
CID 777378

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one (CID 744222) is (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is COc1ccc(C(=O)/C=C2/C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
The InChIKey is KQIKRDLGFQRRBF-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H13NO3/c1-21-12-8-6-11(7-9-12)16(19)10-14-13-4-2-3-5-15(13)18-17(14)20/h2-10H,1H3,(H,18,20)/b14-10+.
What are the key properties of (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one?
(3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one has a molecular weight of 279.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(4-methoxyphenyl)-2-oxoethylidene]-1H-indol-2-one is sourced from PubChem (CID 744222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).