methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate

C20H20N2O4 — CID 42967704

IUPACmethyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)N2c3ccccc3CC2C)cc1
InChIInChI=1S/C20H20N2O4/c1-14-11-17-5-3-4-6-18(17)22(14)19(23)13-26-21-12-15-7-9-16(10-8-15)20(24)25-2/h3-10,12,14H,11,13H2,1-2H3/b21-12+
InChIKeyFKBAFLRDGJDHAD-CIAFOILYSA-N
MW352.39 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 42967704) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate
PubChem CID42967704
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/OCC(=O)N2c3ccccc3CC2C)cc1
InChIInChI=1S/C20H20N2O4/c1-14-11-17-5-3-4-6-18(17)22(14)19(23)13-26-21-12-15-7-9-16(10-8-15)20(24)25-2/h3-10,12,14H,11,13H2,1-2H3/b21-12+
InChIKeyFKBAFLRDGJDHAD-CIAFOILYSA-N
XLogP2.80
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
CID 7670135
2-[(Z)-(2-fluorophenyl)methylideneamino]oxy-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7703224
2-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]oxy-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 42967686
2-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]oxy-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7703815
2-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]oxy-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 9355386
methyl 4-[[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]amino]benzoate
CID 109041537
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078937
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethylbenzoate
CID 42962850
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7889736
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]benzoate
CID 109010122
methyl 3-[[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylmethyl]benzoate
CID 42886258

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate (CID 42967704) is methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/OCC(=O)N2c3ccccc3CC2C)cc1.
What is the InChIKey of methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is FKBAFLRDGJDHAD-CIAFOILYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14-11-17-5-3-4-6-18(17)22(14)19(23)13-26-21-12-15-7-9-16(10-8-15)20(24)25-2/h3-10,12,14H,11,13H2,1-2H3/b21-12+.
What are the key properties of methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 42967704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).