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119457-16-8 | 3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methylene]-5-methyl-
CAS No: 119457-16-8 Catalog No: AG000ITK MDL No:
Product Description
Catalog Number:
AG000ITK
Chemical Name:
3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[(4-hydroxy-3-methoxyphenyl)methylene]-5-methyl-
CAS Number:
119457-16-8
Molecular Formula:
C28H20ClN5O4
Molecular Weight:
525.9425
IUPAC Name:
2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
InChI:
InChI=1S/C28H20ClN5O4/c1-15-19(11-16-7-10-23(35)24(12-16)38-2)28(37)34(32-15)25(36)14-33-22-6-4-3-5-18(22)26-27(33)31-20-9-8-17(29)13-21(20)30-26/h3-13,35H,14H2,1-2H3
InChI Key:
RMIMIXOXFWKOQY-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1O)C=C1C(=NN(C1=O)C(=O)Cn1c2ccccc2c2c1nc1ccc(cc1n2)Cl)C
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
525.12g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
525.949g/mol
Monoisotopic Mass:
525.12g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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