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119457-33-9 | 3H-Pyrazol-3-one, 2-[2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-5-methyl-4-[1-(4-methylphenyl)ethylidene]-
CAS No: 119457-33-9 Catalog No: AG000P7K MDL No:
Product Description
Catalog Number:
AG000P7K
Chemical Name:
3H-Pyrazol-3-one, 2-[2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-5-methyl-4-[1-(4-methylphenyl)ethylidene]-
CAS Number:
119457-33-9
Molecular Formula:
C29H22BrN5O2
Molecular Weight:
552.4213
IUPAC Name:
2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-5-methyl-4-[1-(4-methylphenyl)ethylidene]pyrazol-3-one
InChI:
InChI=1S/C29H22BrN5O2/c1-16-8-10-19(11-9-16)17(2)26-18(3)33-35(29(26)37)25(36)15-34-24-13-12-20(30)14-21(24)27-28(34)32-23-7-5-4-6-22(23)31-27/h4-14H,15H2,1-3H3
InChI Key:
FTWQPTCEUBDINH-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)c1nc3ccccc3nc1n2CC(=O)N1N=C(C(=C(c2ccc(cc2)C)C)C1=O)C
Properties
Complexity:
989
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
551.096g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
552.432g/mol
Monoisotopic Mass:
551.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.2
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