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methyl 3-acetyl-1-butyl-1H-indole-6-carboxylate

HCID 21086157
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCn1cc(C(C)=O)c2ccc(C(=O)OC)cc21
InChIKey
LXYUNBRRVLHXJV-UHFFFAOYSA-N
Molecular formula
C16H19NO3
Average molar mass
273.33 g/mol

Names & identifiers

Preferred name
methyl 3-acetyl-1-butyl-1H-indole-6-carboxylate
IUPAC
methyl 3-acetyl-1-butylindole-6-carboxylate

Names & synonyms

SCHEMBL3350382LXYUNBRRVLHXJV-UHFFFAOYSA-Nmethyl 3-acetyl-1-butyl-1H-indole-6-carboxylate

Database identifiers

PubChem CID
21086157

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
48.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
6
Heavy atoms
20
Formal charge
0
Complexity
369

Related reactions

6 records
New reaction record
HRID 14222 reaction equation
HRID 14222As productuspto-grants-2010_06
HRID 14223 reaction equation
HRID 14223As reactantuspto-grants-2010_06
HRID 187745 reaction equation
HRID 187745As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 349012 reaction equation
HRID 349012As productuspto-grants-2007_02
HRID 349013 reaction equation
HRID 349013As reactantuspto-grants-2007_02
HRID 1540673 reaction equation
HRID 1540673As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes