2(1H)-Isoquinolinecarboxylic acid, 1-(1H-indol-3-yl)-, ethyl ester
Basic information
- CAS
827320-67-2- Standard SMILES
CCOC(=O)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12- InChIKey
CHABTFBARWULPH-UHFFFAOYSA-N- Molecular formula
- C20H18N2O2
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.13682782
Names & identifiers
- Preferred name
- 2(1H)-Isoquinolinecarboxylic acid, 1-(1H-indol-3-yl)-, ethyl ester
- IUPAC
- ethyl 1-(1H-indol-3-yl)-1H-isoquinoline-2-carboxylate
Names & synonyms
827320-67-22(1H)-Isoquinolinecarboxylic acid, 1-(1H-indol-3-yl)-, ethyl esterDTXSID60469755Ethyl 1-(1H-indol-3-yl)isoquinoline-2(1H)-carboxylate
Database identifiers
- CAS
827320-67-2- PubChem CID
- 11631104
- DTXSID
DTXSID60469755
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 492
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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