3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid

C18H14ClNO4 — CID 52614200

IUPAC3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H14ClNO4/c19-12-3-6-14-15(18(23)20-16(14)10-12)9-11-1-4-13(5-2-11)24-8-7-17(21)22/h1-6,9-10H,7-8H2,(H,20,23)(H,21,22)/b15-9+
InChIKeyBJPFBSKLVNYWGI-OQLLNIDSSA-N
MW343.77 g/mol
LogP3.69
Rot. Bonds5

About 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid

3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 52614200) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid
PubChem CID52614200
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C18H14ClNO4/c19-12-3-6-14-15(18(23)20-16(14)10-12)9-11-1-4-13(5-2-11)24-8-7-17(21)22/h1-6,9-10H,7-8H2,(H,20,23)(H,21,22)/b15-9+
InChIKeyBJPFBSKLVNYWGI-OQLLNIDSSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.69
H-Bond Donors ≤ 52
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

6-chloro-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66632701
3-[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]phenoxy]propanoic acid
CID 47046225
(3Z)-3-benzylidene-6-chloro-1H-indol-2-one
CID 962904
4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]benzaldehyde
CID 90683183
N-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenyl]acetamide
CID 2360372
5-chloro-3-[(4-prop-2-enoxyphenyl)methylidene]-1H-indol-2-one
CID 3498015
(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 171663391
(3E)-6-chloro-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 72710618
(3Z)-6-chloro-3-[(3-chloro-4-fluorophenyl)methylidene]-1H-indol-2-one
CID 86620116
6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 78212058
(3E)-3-[(4-butoxyphenyl)methylidene]-6-(trifluoromethyl)-1H-indol-2-one
CID 21373979
3-[4-(4-chloro-2-fluorophenyl)phenoxy]propanoic acid
CID 171854743

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid (CID 52614200) is 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid is O=C(O)CCOc1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is BJPFBSKLVNYWGI-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14ClNO4/c19-12-3-6-14-15(18(23)20-16(14)10-12)9-11-1-4-13(5-2-11)24-8-7-17(21)22/h1-6,9-10H,7-8H2,(H,20,23)(H,21,22)/b15-9+.
What are the key properties of 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid?
3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 343.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 52614200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).