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Home > Indoles and Oxindole > 116861-51-9
116861-51-9 | 1H-Indole, 6-ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate (1:1)
CAS No: 116861-51-9 Catalog No: AG000DCC MDL No:
Product Description
Catalog Number:
AG000DCC
Chemical Name:
1H-Indole, 6-ethoxy-2,3-dihydro-3,3-dimethyl-, methanesulfonate (1:1)
CAS Number:
116861-51-9
Molecular Formula:
C13H21NO4S
Molecular Weight:
287.3751
IUPAC Name:
6-ethoxy-3,3-dimethyl-1,2-dihydroindole;methanesulfonic acid
InChI:
InChI=1S/C12H17NO.CH4O3S/c1-4-14-9-5-6-10-11(7-9)13-8-12(10,2)3;1-5(2,3)4/h5-7,13H,4,8H2,1-3H3;1H3,(H,2,3,4)
InChI Key:
QZTLHRAONHZQNK-UHFFFAOYSA-N
SMILES:
CS(=O)(=O)O.CCOc1ccc2c(c1)NCC2(C)C
UNII:
VH8UOV5K3P
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
287.119g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
287.374g/mol
Monoisotopic Mass:
287.119g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
84A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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