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896101-79-4 | tert-Butyl 3-(cyanomethyl);-5-methoxy-1H-indole-1-carboxylate
CAS No: 896101-79-4 Catalog No: AG003XFL MDL No:MFCD09038159
Product Description
Catalog Number:
AG003XFL
Chemical Name:
tert-Butyl 3-(cyanomethyl);-5-methoxy-1H-indole-1-carboxylate
CAS Number:
896101-79-4
Molecular Formula:
C16H18N2O3
Molecular Weight:
286.3257
MDL Number:
MFCD09038159
IUPAC Name:
tert-butyl 3-(cyanomethyl)-5-methoxyindole-1-carboxylate
InChI:
InChI=1S/C16H18N2O3/c1-16(2,3)21-15(19)18-10-11(7-8-17)13-9-12(20-4)5-6-14(13)18/h5-6,9-10H,7H2,1-4H3
InChI Key:
HKWNAOBNNGDQAS-UHFFFAOYSA-N
SMILES:
N#CCc1cn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.132g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
286.331g/mol
Monoisotopic Mass:
286.132g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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