Basic information
- CAS
66751-31-3- Standard SMILES
N#Cc1c2c(c[nH]c1=O)CCN2Cc1ccccc1- InChIKey
NWZQCFJWPZRDRH-UHFFFAOYSA-N- Molecular formula
- C15H13N3O
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.10586205
Names & identifiers
- Preferred name
- 1-Benzyl-6-hydroxy-7-cyano-5-azaindolin
- IUPAC
- 1-benzyl-6-oxo-3,5-dihydro-2H-pyrrolo[3,2-c]pyridine-7-carbonitrile
- English name
- 1-Benzyl-6-hydroxy-7-cyano-5-azaindolin
- Molecular formula
- C15H13N3O
- Molecular weight
- 251.28
Names & synonyms
66751-31-31-BENZYL-6-HYDROXY-7-CYANO-5-AZAINDOLIN1-Benzyl-6-hydroxy-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile1-benzyl-6-oxo-3,5-dihydro-2H-pyrrolo[3,2-c]pyridine-7-carbonitrile1-Benzyl-6-hydroxy-1h,2h,3h-pyrrolo[3,2-c]pyridine-7-carbonitrile1-benzyl-6-oxo-2,3,5,6-tetrahydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrileSMR000113380MLS000549945CHEMBL1307062DTXSID50353619HMS2307K211-benzyl-6-hydroxy-7-cyano-5-azaindoline
Show more names
1H-Pyrrolo[3,2-c]pyridine-7-carbonitrile, 2,3,5,6-tetrahydro-6-oxo-1-(phenylmethyl)-
CS-0242186EN300-245845AH-262/01737039AH-262/34228013
Database identifiers
- CAS
66751-31-3- PubChem CID
- 746643
- DTXSID
DTXSID50353619- ChEMBL
CHEMBL1307062
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 56.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Melting point
- 295 · 295-296 °C
- Boiling point
- 498.7 · 498.7±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 10.49 · 10.49±0.40(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
SYNPHABASE[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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