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Home > Indoles and Oxindole > 1229623-55-5
1229623-55-5 | 4-(1H-Indol-3-yl)-3-oxo-butyric acid methyl ester
CAS No: 1229623-55-5 Catalog No: AG01F97D MDL No:
Product Description
Catalog Number:
AG01F97D
Chemical Name:
4-(1H-Indol-3-yl)-3-oxo-butyric acid methyl ester
CAS Number:
1229623-55-5
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2472
IUPAC Name:
methyl 4-(1H-indol-3-yl)-3-oxobutanoate
InChI:
InChI=1S/C13H13NO3/c1-17-13(16)7-10(15)6-9-8-14-12-5-3-2-4-11(9)12/h2-5,8,14H,6-7H2,1H3
InChI Key:
YLOGQXYEKGJCPI-UHFFFAOYSA-N
SMILES:
COC(=O)CC(=O)Cc1c[nH]c2c1cccc2
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
231.251g/mol
Monoisotopic Mass:
231.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
59.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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