CID 506227

1h-indole-7-carboxylic acid, 3-[2-(4-benzoyl-1-piperazinyl)-1,2-dioxoethyl]-, ethyl ester

Structural Information

Molecular Formula
C24H23N3O5
SMILES
CCOC(=O)C1=CC=CC2=C1NC=C2C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H23N3O5/c1-2-32-24(31)18-10-6-9-17-19(15-25-20(17)18)21(28)23(30)27-13-11-26(12-14-27)22(29)16-7-4-3-5-8-16/h3-10,15,25H,2,11-14H2,1H3
InChIKey
ZPTVUGYVYXVXCX-UHFFFAOYSA-N
Compound name
ethyl 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-indole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.16376 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17104 201.4
[M+Na]+ 456.15298 205.1
[M-H]- 432.15648 206.2
[M+NH4]+ 451.19758 207.4
[M+K]+ 472.12692 200.4
[M+H-H2O]+ 416.16102 190.5
[M+HCOO]- 478.16196 213.2
[M+CH3COO]- 492.17761 224.6
[M+Na-2H]- 454.13843 198.4
[M]+ 433.16321 200.3
[M]- 433.16431 200.3
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.