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119457-25-9 | 3H-Pyrazol-3-one, 2-[2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[(4-hydroxyphenyl)methylene]-5-methyl-
CAS No: 119457-25-9 Catalog No: AG000ITB MDL No:
Product Description
Catalog Number:
AG000ITB
Chemical Name:
3H-Pyrazol-3-one, 2-[2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[(4-hydroxyphenyl)methylene]-5-methyl-
CAS Number:
119457-25-9
Molecular Formula:
C27H18BrN5O3
Molecular Weight:
540.3675
IUPAC Name:
2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
InChI:
InChI=1S/C27H18BrN5O3/c1-15-19(12-16-6-9-18(34)10-7-16)27(36)33(31-15)24(35)14-32-23-11-8-17(28)13-20(23)25-26(32)30-22-5-3-2-4-21(22)29-25/h2-13,34H,14H2,1H3
InChI Key:
IFGMBMORYBEWDK-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)c1nc3ccccc3nc1n2CC(=O)N1N=C(C(=Cc2ccc(cc2)O)C1=O)C
Properties
Complexity:
948
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.059g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
540.377g/mol
Monoisotopic Mass:
539.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.9
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