CID 508017

1h-indole-7-carboxamide, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-4-fluoro-n-(5-methyl-2-thiazolyl)-

Structural Information

Molecular Formula
C26H22FN5O4S
SMILES
CC1=CN=C(S1)NC(=O)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C26H22FN5O4S/c1-15-13-29-26(37-15)30-23(34)17-7-8-19(27)20-18(14-28-21(17)20)22(33)25(36)32-11-9-31(10-12-32)24(35)16-5-3-2-4-6-16/h2-8,13-14,28H,9-12H2,1H3,(H,29,30,34)
InChIKey
YSYJDZGIPBGFOZ-UHFFFAOYSA-N
Compound name
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-1H-indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

519.13763 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.14491 217.8
[M+Na]+ 542.12685 223.2
[M-H]- 518.13035 225.0
[M+NH4]+ 537.17145 221.8
[M+K]+ 558.10079 217.0
[M+H-H2O]+ 502.13489 207.9
[M+HCOO]- 564.13583 225.5
[M+CH3COO]- 578.15148 223.5
[M+Na-2H]- 540.11230 211.4
[M]+ 519.13708 217.5
[M]- 519.13818 217.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.