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136004-14-3 | 2,5-Piperazinedione,3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]-, (3S-cis)- (9CI)
CAS No: 136004-14-3 Catalog No: AG00723B MDL No:
Product Description
Catalog Number:
AG00723B
Chemical Name:
2,5-Piperazinedione,3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]-, (3S-cis)- (9CI)
CAS Number:
136004-14-3
Molecular Formula:
C22H20N4O4
Molecular Weight:
404.4186
IUPAC Name:
(3S,6S)-3,6-bis[(5-hydroxy-1H-indol-3-yl)methyl]piperazine-2,5-dione
InChI:
InChI=1S/C22H20N4O4/c27-13-1-3-17-15(7-13)11(9-23-17)5-19-21(29)26-20(22(30)25-19)6-12-10-24-18-4-2-14(28)8-16(12)18/h1-4,7-10,19-20,23-24,27-28H,5-6H2,(H,25,30)(H,26,29)/t19-,20-/m0/s1
InChI Key:
HASWNCHYBAFUSB-PMACEKPBSA-N
SMILES:
O=C1N[C@@H](Cc2c[nH]c3c2cc(O)cc3)C(=O)N[C@H]1Cc1c[nH]c2c1cc(O)cc2
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
404.148g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
404.426g/mol
Monoisotopic Mass:
404.148g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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