U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C13H12N2O2
Molecular Weight 228.2466
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-CYANOINDOLE-3-BUTANOIC ACID

SMILES

OC(=O)CCCC1=CNC2=C1C=C(C=C2)C#N

InChI

InChIKey=LVBAUKJTXDELPT-UHFFFAOYSA-N
InChI=1S/C13H12N2O2/c14-7-9-4-5-12-11(6-9)10(8-15-12)2-1-3-13(16)17/h4-6,8,15H,1-3H2,(H,16,17)

HIDE SMILES / InChI

Molecular Formula C13H12N2O2
Molecular Weight 228.2466
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:50:28 UTC 2023
Edited
by admin
on Thu Jul 06 20:50:28 UTC 2023
Record UNII
MXN9CL1PY0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-CYANOINDOLE-3-BUTANOIC ACID
Systematic Name English
1H-INDOLE-3-BUTANOIC ACID, 5-CYANO-
Systematic Name English
VILAZODONE METABOLITE M17
Common Name English
4-(5-CYANO-1H-INDOL-3-YL)BUTANOIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
MXN9CL1PY0
Created by admin on Thu Jul 06 20:50:28 UTC 2023 , Edited by admin on Thu Jul 06 20:50:28 UTC 2023
PRIMARY
PUBCHEM
18330301
Created by admin on Thu Jul 06 20:50:28 UTC 2023 , Edited by admin on Thu Jul 06 20:50:28 UTC 2023
PRIMARY
CAS
1791404-50-6
Created by admin on Thu Jul 06 20:50:28 UTC 2023 , Edited by admin on Thu Jul 06 20:50:28 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE