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3-Indoxyl butyrate

CAT: 0926-I-5680-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0926-I-5680-01Size:10 g
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CAS Number
4346-15-0
Synonyms
3-Butyryloxyindole
MDL Number
MFCD00022718
Smiles
O=C (CCC) OC1=CNC2=C1C=CC=C2
Molecular Formula
C12H13NO2
Molecular Weight
203.24 g/mol
Controlled
No

Chemical Information

Butanoic acid, 1H-indol-3-yl ester

substrate for detection of nonspecific esterases

CAS Number4346-15-0
PubChem CID78047
IUPAC Name1H-indol-3-yl butanoate
Molecular FormulaC12H13NO2
Molecular Weight203.24
XLogP2.8
Topological Polar Surface Area42.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity230
SMILES
CCCC(=O)OC1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H13NO2/c1-2-5-12(14)15-11-8-13-10-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
InChIKey
DPUSLOQBAPOARC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butanoic acid, 1H-indol-3-yl ester
CAS: 4346-15-0
CID: 78047
Formula: C12H13NO2
MW: 203.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight203.24
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass203.094628657
Monoisotopic Mass203.094628657
Topological Polar Surface Area42.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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