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477848-99-0 | 2-{[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]methylidene}propanedinitrile
CAS No: 477848-99-0 Catalog No: AG00IP2D MDL No:MFCD02571983
Product Description
Catalog Number:
AG00IP2D
Chemical Name:
2-{[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]methylidene}propanedinitrile
CAS Number:
477848-99-0
Molecular Formula:
C19H13N3O2S
Molecular Weight:
347.3904
MDL Number:
MFCD02571983
IUPAC Name:
2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]propanedinitrile
InChI:
InChI=1S/C19H13N3O2S/c1-14-6-8-17(9-7-14)25(23,24)22-13-16(10-15(11-20)12-21)18-4-2-3-5-19(18)22/h2-10,13H,1H3
InChI Key:
DQRYXIIUHKGHQA-UHFFFAOYSA-N
SMILES:
N#CC(=Cc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C)C#N
NSC Number:
750366
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.073g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.392g/mol
Monoisotopic Mass:
347.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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