methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate

C21H21NO4 — CID 126125266

IUPACmethyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate
SMILESCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-3-12-22-19-7-5-4-6-17(19)18(21(22)24)13-15-8-10-16(11-9-15)26-14-20(23)25-2/h4-11,13H,3,12,14H2,1-2H3/b18-13-
InChIKeyVJJUAKOZDILIHG-AQTBWJFISA-N
MW351.40 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate

methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate (PubChem CID 126125266) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate
PubChem CID126125266
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate
SMILESCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)c2ccccc21
InChIInChI=1S/C21H21NO4/c1-3-12-22-19-7-5-4-6-17(19)18(21(22)24)13-15-8-10-16(11-9-15)26-14-20(23)25-2/h4-11,13H,3,12,14H2,1-2H3/b18-13-
InChIKeyVJJUAKOZDILIHG-AQTBWJFISA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
CID 168598322
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
methyl 4-[[4-[(E)-(1-methyl-2-oxoindol-3-ylidene)methyl]phenoxy]methyl]benzoate
CID 7972073
methyl 2-[4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126251500
methyl 2-[4-[(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 4280346
methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126097991
(3E)-1-propyl-3-(pyridazin-3-ylmethylidene)indol-2-one
CID 122664974
methyl 2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 44615946
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
methyl 2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 34310185
2-[5-bromo-2-methoxy-4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetic acid
CID 126120616

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate (CID 126125266) is methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate is CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate?
The InChIKey is VJJUAKOZDILIHG-AQTBWJFISA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-12-22-19-7-5-4-6-17(19)18(21(22)24)13-15-8-10-16(11-9-15)26-14-20(23)25-2/h4-11,13H,3,12,14H2,1-2H3/b18-13-.
What are the key properties of methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate has a molecular weight of 351.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-(2-oxo-1-propylindol-3-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126125266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).