Basic information
- CAS
65602-77-9- Standard SMILES
CCOC(=O)c1[nH]c2cccc3c2c1CC(Br)C3=O- InChIKey
NOTGKWNERPTYSN-UHFFFAOYSA-N- Molecular formula
- C14H12BrNO3
- Average molar mass
- 322.15 g/mol
- Monoisotopic mass
- 321.00006
Names & identifiers
- Preferred name
- Benz[cd]indole-2-carboxylic acid, 4-bromo-1,3,4, 5-tetrahydro-5-oxo-, ethyl ester
- IUPAC
- ethyl 4-bromo-5-oxo-3,4-dihydro-1H-benzo[cd]indole-2-carboxylate
Names & synonyms
NSC30800565602-77-9Benz[cd]indole-2-carboxylic acid, 4-bromo-1,3,4, 5-tetrahydro-5-oxo-, ethyl esterethyl bromo(oxo)[?]carboxylateCHEMBL1988964DTXSID20316872NSC-308005NCI60_002635DS-009725Benz[cd]indole-2-carboxylic acid,3,4,5-tetrahydro-5-oxo-, ethyl esterEthyl 4-bromo-5-oxo-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
Database identifiers
- CAS
65602-77-9- PubChem CID
- 328664
- DTXSID
DTXSID20316872- ChEMBL
CHEMBL1988964
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 400
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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