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15591-70-5 | 1H-Indole-3-butanoic acid, methyl ester
CAS No: 15591-70-5 Catalog No: AG001OCF MDL No:MFCD00087277
Product Description
Catalog Number:
AG001OCF
Chemical Name:
1H-Indole-3-butanoic acid, methyl ester
CAS Number:
15591-70-5
Molecular Formula:
C13H15NO2
Molecular Weight:
217.2637
MDL Number:
MFCD00087277
IUPAC Name:
methyl 4-(1H-indol-3-yl)butanoate
InChI:
InChI=1S/C13H15NO2/c1-16-13(15)8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3
InChI Key:
ZEJUFCOACOWDPP-UHFFFAOYSA-N
SMILES:
COC(=O)CCCc1c[nH]c2c1cccc2
EC Number:
239-658-0
NSC Number:
520394
Properties
Complexity:
242
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:
1
Isotope Atom Count:
0
Molecular Weight:
217.268g/mol
Monoisotopic Mass:
217.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
42.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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