Basic information
- Standard SMILES
COc1cccc(/C=C/C(=O)N2CC(CCl)c3c2cc(N)c2ccccc32)c1- InChIKey
VRBJCJNVLXEKKP-MDZDMXLPSA-N- Molecular formula
- C23H21ClN2O2
- Average molar mass
- 392.9 g/mol
- Monoisotopic mass
- 392.1291556
Names & identifiers
- Preferred name
- 5-Amino-1-(chloromethyl)-3-[(e)-3-methoxycinnamoyl]-1,2-dihydro-3h-benz[e]indole
- IUPAC
- (E)-1-[5-amino-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
Names & synonyms
NSC698104CHEMBL333848SCHEMBL5623921SCHEMBL31237464VRBJCJNVLXEKKP-MDZDMXLPSA-NNSC-6981045-amino-1-(chloromethyl)-3-[(e)-3-methoxycinnamoyl]-1,2-dihydro-3h-benz[e]indole
Database identifiers
- PubChem CID
- 5470144
- ChEMBL
CHEMBL333848- Nikkaji
- J1.175.311F
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 55.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 583
Related reactions
1 records
Compound notes
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