News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H Indole-3-carboxaldehyde
3-Formylindole
1H-indole-3-carbaldehyde
3-Formylindole
1H-indole-3-carbaldehyde

Database Records for Indole-3-carboxaldehyde

Standard InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

Primary compound name: Indole-3-carboxaldehyde expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

bmse000645
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

JP000428 JP002872 JP008303 JP010547 KZ000216 KZ000217 PB000506 PB000507 PB000508 PB000509 PR010110 PR010111 PR100054 PR100508 PR100509 PR100985 PR100986 PR101043
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000000601 BMOD0000007135 BMOD0000027912 BMOD0000033131 BMOD0000033318 BMOD0000033418 BMOD0000038953 BMOD0000038992 BMOD0000039015 BMOD0000039264 BMOD0000039495 BMOD0000039505 BMOD0000048328 BMOD0000048331 BMOD0000048779 BMOD0000048959 BMOD0000048962 BMOD0000049231 BMOD0000049477 BMOD0000049864 BMOD0000115007 BMOD0000160415 BMOD0000362981