Basic information
- CAS
84406-15-5- Standard SMILES
COC(=O)C(CCC1NCCc2c1[nH]c1ccccc21)(Sc1ccccc1)Sc1ccccc1- InChIKey
QOSJCKSNRRQAGQ-UHFFFAOYSA-N- Molecular formula
- C28H28N2O2S2
- Average molar mass
- 488.7 g/mol
- Monoisotopic mass
- 488.15922049
Names & identifiers
- Preferred name
- methyl 2,2-bis(phenylsulfanyl)-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)butanoate
- IUPAC
- methyl 2,2-bis(phenylsulfanyl)-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)butanoate
Names & synonyms
84406-15-5NSC367157methyl 2,2-bis(phenylsulfanyl)-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)butanoateDTXSID40320951NSC-367157
Database identifiers
- CAS
84406-15-5- PubChem CID
- 339644
- DTXSID
DTXSID40320951
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 645
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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