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20485-22-7 | Butanoic acid, 1-methyl-1H-indol-3-yl ester
CAS No: 20485-22-7 Catalog No: AG0029QE MDL No:
Product Description
Catalog Number:
AG0029QE
Chemical Name:
Butanoic acid, 1-methyl-1H-indol-3-yl ester
CAS Number:
20485-22-7
Molecular Formula:
C13H15NO2
Molecular Weight:
217.2637
IUPAC Name:
(1-methylindol-3-yl) butanoate
InChI:
InChI=1S/C13H15NO2/c1-3-6-13(15)16-12-9-14(2)11-8-5-4-7-10(11)12/h4-5,7-9H,3,6H2,1-2H3
InChI Key:
JVYIBVQFERSMOP-UHFFFAOYSA-N
SMILES:
CCCC(=O)Oc1cn(c2c1cccc2)C
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.268g/mol
Monoisotopic Mass:
217.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
31.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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