[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate

C20H26N2O3 — CID 126609753

IUPAC[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
SMILESCCCCCC/C(=N\OC(=O)CC)C(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C20H26N2O3/c1-4-6-7-8-12-17(21-25-19(23)5-2)20(24)16-14-22(3)18-13-10-9-11-15(16)18/h9-11,13-14H,4-8,12H2,1-3H3/b21-17+
InChIKeyUMZWJVHLGWFEAQ-HEHNFIMWSA-N
MW342.44 g/mol
LogP4.64
Rot. Bonds9

About [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate

[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate (PubChem CID 126609753) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate.

Molecular Properties

Compound Name[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
PubChem CID126609753
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate
SMILESCCCCCC/C(=N\OC(=O)CC)C(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C20H26N2O3/c1-4-6-7-8-12-17(21-25-19(23)5-2)20(24)16-14-22(3)18-13-10-9-11-15(16)18/h9-11,13-14H,4-8,12H2,1-3H3/b21-17+
InChIKeyUMZWJVHLGWFEAQ-HEHNFIMWSA-N
XLogP4.64
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[1-[1-(4-aminophenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] propanoate
CID 144937941
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
hexyl 1-methylindole-3-carboxylate
CID 135057842
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
N'-hexanoyl-1-methylindole-3-carbohydrazide
CID 46549476
N-butyl-2-(1-methylindol-3-yl)-2-oxoacetamide
CID 44596466
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
[(E)-1-(1-methylindol-3-yl)ethylideneamino] 2-phenylacetate
CID 126609690
1-[4-(1-methylindole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800667
2-(1-methylindol-3-yl)-N-octan-3-yl-2-oxoacetamide
CID 175772189
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate?
The IUPAC name of [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate (CID 126609753) is [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate.
What is the SMILES notation for [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate?
The canonical SMILES for [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate is CCCCCC/C(=N\OC(=O)CC)C(=O)c1cn(C)c2ccccc12.
What is the InChIKey of [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate?
The InChIKey is UMZWJVHLGWFEAQ-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-6-7-8-12-17(21-25-19(23)5-2)20(24)16-14-22(3)18-13-10-9-11-15(16)18/h9-11,13-14H,4-8,12H2,1-3H3/b21-17+.
What are the key properties of [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate?
[(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate has a molecular weight of 342.44 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(1-methylindol-3-yl)-1-oxooctan-2-ylidene]amino] propanoate is sourced from PubChem (CID 126609753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).