U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C17H13NO7
Molecular Weight 343.2876
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2H-ISOINDOLE-2-ACETIC ACID, .ALPHA.-((R)-(3,4-DIHYDROXYPHENYL)HYDROXYMETHYL)-1,3-DIHYDRO-1,3-DIOXO-, (.ALPHA.S)-

SMILES

O[C@@H]([C@H](N1C(=O)C2=CC=CC=C2C1=O)C(O)=O)C3=CC=C(O)C(O)=C3

InChI

InChIKey=GOARNQSMYSYKHQ-UONOGXRCSA-N
InChI=1S/C17H13NO7/c19-11-6-5-8(7-12(11)20)14(21)13(17(24)25)18-15(22)9-3-1-2-4-10(9)16(18)23/h1-7,13-14,19-21H,(H,24,25)/t13-,14+/m0/s1

HIDE SMILES / InChI

Molecular Formula C17H13NO7
Molecular Weight 343.2876
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 11:01:49 GMT 2025
Edited
by admin
on Wed Apr 02 11:01:49 GMT 2025
Record UNII
9V4B3JB84S
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2H-ISOINDOLE-2-ACETIC ACID, .ALPHA.-((R)-(3,4-DIHYDROXYPHENYL)HYDROXYMETHYL)-1,3-DIHYDRO-1,3-DIOXO-, (.ALPHA.S)-
Preferred Name English
Code System Code Type Description
FDA UNII
9V4B3JB84S
Created by admin on Wed Apr 02 11:01:49 GMT 2025 , Edited by admin on Wed Apr 02 11:01:49 GMT 2025
PRIMARY
PUBCHEM
10936824
Created by admin on Wed Apr 02 11:01:49 GMT 2025 , Edited by admin on Wed Apr 02 11:01:49 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> IMPURITY