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897402-13-0 | 1H-INDOLE-1-PENTANENITRILE, .DELTA.-(3-BROMOPHENYL)-7-(CYANOMETHOXY)-
CAS No: 897402-13-0 Catalog No: AG0041LL MDL No:
Product Description
Catalog Number:
AG0041LL
Chemical Name:
1H-INDOLE-1-PENTANENITRILE, .DELTA.-(3-BROMOPHENYL)-7-(CYANOMETHOXY)-
CAS Number:
897402-13-0
Molecular Formula:
C21H18BrN3O
Molecular Weight:
408.2911
IUPAC Name:
5-(3-bromophenyl)-5-[7-(cyanomethoxy)indol-1-yl]pentanenitrile
InChI:
InChI=1S/C21H18BrN3O/c22-18-7-3-6-17(15-18)19(8-1-2-11-23)25-13-10-16-5-4-9-20(21(16)25)26-14-12-24/h3-7,9-10,13,15,19H,1-2,8,14H2
InChI Key:
YNIDCQKFVIGRCE-UHFFFAOYSA-N
SMILES:
N#CCCCC(n1ccc2c1c(OCC#N)ccc2)c1cccc(c1)Br
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.063g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.299g/mol
Monoisotopic Mass:
407.063g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
61.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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