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101706-33-6 | 2H-Indol-2-one, 1,3-dihydro-1-methyl-3-[(1S)-1-[(2S,3Z,5R)-5-[(methylthio)methyl]-6-oxo-3-(2-oxo-3-cyclopenten-1-ylidene)-2-piperazinyl]ethyl]-, (3S)-
CAS No: 101706-33-6 Catalog No: AG00059T MDL No:
Product Description
Catalog Number:
AG00059T
Chemical Name:
2H-Indol-2-one, 1,3-dihydro-1-methyl-3-[(1S)-1-[(2S,3Z,5R)-5-[(methylthio)methyl]-6-oxo-3-(2-oxo-3-cyclopenten-1-ylidene)-2-piperazinyl]ethyl]-, (3S)-
CAS Number:
101706-33-6
Molecular Formula:
C22H25N3O3S
Molecular Weight:
411.5172
IUPAC Name:
1-methyl-3-[1-[5-(methylsulfanylmethyl)-6-oxo-3-(2-oxocyclopent-3-en-1-ylidene)piperazin-2-yl]ethyl]-3H-indol-2-one
InChI:
InChI=1S/C22H25N3O3S/c1-12(18-13-7-4-5-9-16(13)25(2)22(18)28)19-20(14-8-6-10-17(14)26)23-15(11-29-3)21(27)24-19/h4-7,9-10,12,15,18-19,23H,8,11H2,1-3H3,(H,24,27)
InChI Key:
UAPDNDKYPBHNQT-UHFFFAOYSA-N
SMILES:
CSC[C@@H]1N/C(=C\2/CC=CC2=O)/[C@@H](NC1=O)[C@H]([C@@H]1C(=O)N(c2c1cccc2)C)C
Properties
Complexity:
777
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.162g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
411.52g/mol
Monoisotopic Mass:
411.162g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
1
XLogP3:
2
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