Basic information
- Standard SMILES
CCOC(=O)c1cc2c3cc([N+](=O)[O-])ccc3n(Cc3cccc(Cl)c3)c2cn1- InChIKey
YBLIYJWFVXFRJS-UHFFFAOYSA-N- Molecular formula
- C21H16ClN3O4
- Average molar mass
- 409.8 g/mol
- Monoisotopic mass
- 409.0829337
Names & identifiers
- Preferred name
- Ethyl 9-(3-chlorobenzyl)-6-nitro-9H-beta-carboline-3-carboxylate
- IUPAC
- ethyl 9-[(3-chlorophenyl)methyl]-6-nitropyrido[3,4-b]indole-3-carboxylate
Names & synonyms
SCHEMBL5850866YBLIYJWFVXFRJS-UHFFFAOYSA-NEthyl 9-(3-chlorobenzyl)-6-nitro-9H-beta-carboline-3-carboxylate
Database identifiers
- PubChem CID
- 21883399
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 615
Related reactions
6 records
Compound notes
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