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119457-20-4 | 3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[1-(4-methoxyphenyl)ethylidene]-5-methyl-
CAS No: 119457-20-4 Catalog No: AG000ITG MDL No:
Product Description
Catalog Number:
AG000ITG
Chemical Name:
3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[1-(4-methoxyphenyl)ethylidene]-5-methyl-
CAS Number:
119457-20-4
Molecular Formula:
C29H22ClN5O3
Molecular Weight:
523.9697
IUPAC Name:
2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[1-(4-methoxyphenyl)ethylidene]-5-methylpyrazol-3-one
InChI:
InChI=1S/C29H22ClN5O3/c1-16(18-8-11-20(38-3)12-9-18)26-17(2)33-35(29(26)37)25(36)15-34-24-7-5-4-6-21(24)27-28(34)32-22-13-10-19(30)14-23(22)31-27/h4-14H,15H2,1-3H3
InChI Key:
UGMHZVBWPDOGAE-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C(=C1C(=NN(C1=O)C(=O)Cn1c2ccccc2c2c1nc1ccc(cc1n2)Cl)C)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:
523.141g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
523.977g/mol
Monoisotopic Mass:
523.141g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.8
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