ML 23
Basic information
- CAS
108929-03-9- Standard SMILES
COc1ccc2[nH]cc(CCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2c1- InChIKey
ODQMCTXUHFTMIE-UHFFFAOYSA-N- Molecular formula
- C17H16N4O5
- Average molar mass
- 356.33 g/mol
- Monoisotopic mass
- 356.11206962
Overview
melatonin antagonist
Names & identifiers
- Preferred name
- ML 23
- IUPAC
- N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,4-dinitroaniline
- English name
- N-(2,4-dinitrophenyl)-5-methoxytryptamine
- Molecular formula
- C17H16N4O5
- Molecular weight
- 356.33
Names & synonyms
108929-03-9ML 23ML-231H-Indole-3-ethanamine, N-(3,5-dinitrophenyl)-5-methoxy-RefChem:925980N-(2,4-Dinitrophenyl)-5-methoxytryptamine115007-18-6N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,4-dinitroaniline2,4-Dnp-MT1H-Indole-3-ethanamine, N-(2,4-dinitrophenyl)-5-methoxy-SCHEMBL678456SCHEMBL29454821
Show more names
DTXSID70910925N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,5-dinitroaniline
Database identifiers
- CAS
108929-03-9、115007-18-6- PubChem CID
- 176102
- DTXSID
DTXSID70910925- Nikkaji
- J248.118I
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 508
Physicochemical properties
- Boiling point
- 624 · 624.0±55.0 °C(Predicted)
- Density
- 1.447 · 1.447±0.06 g/cm3(Predicted)
- pka
- 16.86 · 16.86±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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