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119457-31-7 | 3H-Pyrazol-3-one, 2-[2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[1-(4-hydroxyphenyl)ethylidene]-5-methyl-
CAS No: 119457-31-7 Catalog No: AG000ITY MDL No:
Product Description
Catalog Number:
AG000ITY
Chemical Name:
3H-Pyrazol-3-one, 2-[2-(9-bromo-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[1-(4-hydroxyphenyl)ethylidene]-5-methyl-
CAS Number:
119457-31-7
Molecular Formula:
C28H20BrN5O3
Molecular Weight:
554.3941
IUPAC Name:
2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[1-(4-hydroxyphenyl)ethylidene]-5-methylpyrazol-3-one
InChI:
InChI=1S/C28H20BrN5O3/c1-15(17-7-10-19(35)11-8-17)25-16(2)32-34(28(25)37)24(36)14-33-23-12-9-18(29)13-20(23)26-27(33)31-22-6-4-3-5-21(22)30-26/h3-13,35H,14H2,1-2H3
InChI Key:
JNLRHGDSAUZODJ-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)c1nc3ccccc3nc1n2CC(=O)N1N=C(C(=C(c2ccc(cc2)O)C)C1=O)C
Properties
Complexity:
992
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
553.075g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
554.404g/mol
Monoisotopic Mass:
553.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.5
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