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119457-24-8 | 3H-Pyrazol-3-one, 2-[2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-5-methyl-4-(phenylmethylene)-
CAS No: 119457-24-8 Catalog No: AG000ITC MDL No:
Product Description
Catalog Number:
AG000ITC
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-(phenylmethylene)-
CAS Number:
119457-24-8
Molecular Formula:
C27H18BrN5O2
Molecular Weight:
524.3681
IUPAC Name:
4-benzylidene-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-5-methylpyrazol-3-one
InChI:
InChI=1S/C27H18BrN5O2/c1-16-19(13-17-7-3-2-4-8-17)27(35)33(31-16)24(34)15-32-23-12-11-18(28)14-20(23)25-26(32)30-22-10-6-5-9-21(22)29-25/h2-14H,15H2,1H3
InChI Key:
OBCRXNFLTYMEMF-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)c1nc3ccccc3nc1n2CC(=O)N1N=C(C(=Cc2ccccc2)C1=O)C
Properties
Complexity:
915
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
523.064g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
524.378g/mol
Monoisotopic Mass:
523.064g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.3
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