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119457-13-5 | 3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[(4-hydroxyphenyl)methylene]-5-methyl-
CAS No: 119457-13-5 Catalog No: AG000ITM MDL No:
Product Description
Catalog Number:
AG000ITM
Chemical Name:
3H-Pyrazol-3-one, 2-[2-(2-chloro-6H-indolo[2,3-b]quinoxalin-6-yl)acetyl]-2,4-dihydro-4-[(4-hydroxyphenyl)methylene]-5-methyl-
CAS Number:
119457-13-5
Molecular Formula:
C27H18ClN5O3
Molecular Weight:
495.9165
IUPAC Name:
2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
InChI:
InChI=1S/C27H18ClN5O3/c1-15-20(12-16-6-9-18(34)10-7-16)27(36)33(31-15)24(35)14-32-23-5-3-2-4-19(23)25-26(32)30-21-11-8-17(28)13-22(21)29-25/h2-13,34H,14H2,1H3
InChI Key:
SGXIDOYWNZZUNI-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)C=C1C(=NN(C1=O)C(=O)Cn1c2ccccc2c2c1nc1ccc(cc1n2)Cl)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:
495.11g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
495.923g/mol
Monoisotopic Mass:
495.11g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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