3-Acetylamino-1H-indole-2-carboxylic acid
Basic information
- CAS
56545-53-0- Standard SMILES
CC(=O)Nc1c(C(=O)O)[nH]c2ccccc12- InChIKey
GWFDHYBEJIZTDA-UHFFFAOYSA-N- Molecular formula
- C11H10N2O3
- Average molar mass
- 218.21 g/mol
- Monoisotopic mass
- 218.06914219
Names & identifiers
- Preferred name
- 3-Acetylamino-1H-indole-2-carboxylic acid
- IUPAC
- 3-acetamido-1H-indole-2-carboxylic acid
- English name
- 3-Acetylamino-1H-indole-2-carboxylic acid
- Molecular formula
- C11H10N2O3
- Molecular weight
- 218.21
Names & synonyms
3-Acetylamino-1H-indole-2-carboxylic acid56545-53-0DTXSID70349392RefChem:276230DTXCID103004623-acetamido-1H-indole-2-carboxylic acid3-(acetylamino)-1H-indole-2-carboxylic acidMLS000072789SMR0000088721H-indole-2-carboxylic acid, 3-(acetylamino)-MFCD00997483TimTec1_007153
Show more names
AKOS JY20828153-acetylamino-indole-2-carboxylic acid
Oprea1_643499Oprea1_875454cid_644669SCHEMBL9816506CHEMBL1453867BDBM55939HMS1554F03HMS2162P16
Database identifiers
- CAS
56545-53-0- PubChem CID
- 644669
- DTXSID
DTXSID70349392- ChEMBL
CHEMBL1453867
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 82.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 228 · 228-230 °C
- Boiling point
- 570.2 · 570.2±35.0 °C(Predicted)
- Density
- 1.479 · 1.479±0.06 g/cm3(Predicted)
- pka
- 3.87 · 3.87±0.30(Predicted)
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 22
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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