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119457-17-9 | 3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(3,4-dimethoxyphenyl)methylene]-2,4-dihydro-5-methyl-
CAS No: 119457-17-9 Catalog No: AG000ITJ MDL No:
Product Description
Catalog Number:
AG000ITJ
Chemical Name:
3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(3,4-dimethoxyphenyl)methylene]-2,4-dihydro-5-methyl-
CAS Number:
119457-17-9
Molecular Formula:
C29H22ClN5O4
Molecular Weight:
539.9691
IUPAC Name:
2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
InChI:
InChI=1S/C29H22ClN5O4/c1-16-20(12-17-8-11-24(38-2)25(13-17)39-3)29(37)35(33-16)26(36)15-34-23-7-5-4-6-19(23)27-28(34)32-21-10-9-18(30)14-22(21)31-27/h4-14H,15H2,1-3H3
InChI Key:
QPFDYUJUNQFQJP-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OC)C=C1C(=NN(C1=O)C(=O)Cn1c2ccccc2c2c1nc1ccc(cc1n2)Cl)C
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.136g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
539.976g/mol
Monoisotopic Mass:
539.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.1
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