methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate

C21H19NO5 — CID 163918965

IUPACmethyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)CN)C(=O)/C2=C(/OC)c1ccccc1
InChIInChI=1S/C21H19NO5/c1-26-20(12-6-4-3-5-7-12)18-14-9-8-13(21(25)27-2)10-15(14)17(19(18)24)16(23)11-22/h3-10,17H,11,22H2,1-2H3/b20-18+
InChIKeyQYTBIOSIHQLHRN-CZIZESTLSA-N
MW365.39 g/mol
LogP2.18
Rot. Bonds5

About methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate

methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate (PubChem CID 163918965) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate
PubChem CID163918965
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)CN)C(=O)/C2=C(/OC)c1ccccc1
InChIInChI=1S/C21H19NO5/c1-26-20(12-6-4-3-5-7-12)18-14-9-8-13(21(25)27-2)10-15(14)17(19(18)24)16(23)11-22/h3-10,17H,11,22H2,1-2H3/b20-18+
InChIKeyQYTBIOSIHQLHRN-CZIZESTLSA-N
XLogP2.18
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209517
acetyl 3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 126506600
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl (3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209622
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 1-acetyl-3-[acetyloxy(phenyl)methylidene]-2-oxoindole-6-carboxylate
CID 122673262
methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate
CID 10042003
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
dimethyl (1R)-2,7-dioxo-1a,7a-dihydro-1H-cyclopropa[b]naphthalene-1,4-dicarboxylate
CID 10827176

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate?
The IUPAC name of methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate (CID 163918965) is methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate.
What is the SMILES notation for methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate?
The canonical SMILES for methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)C(C(=O)CN)C(=O)/C2=C(/OC)c1ccccc1.
What is the InChIKey of methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate?
The InChIKey is QYTBIOSIHQLHRN-CZIZESTLSA-N. The full InChI is InChI=1S/C21H19NO5/c1-26-20(12-6-4-3-5-7-12)18-14-9-8-13(21(25)27-2)10-15(14)17(19(18)24)16(23)11-22/h3-10,17H,11,22H2,1-2H3/b20-18+.
What are the key properties of methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate?
methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-3-(2-aminoacetyl)-1-[methoxy(phenyl)methylidene]-2-oxo-3H-indene-5-carboxylate is sourced from PubChem (CID 163918965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).