Basic information
- Standard SMILES
O=P(O)(O)OCCCc1c[nH]c2ccccc12- InChIKey
NKEZSFZOUIIZFL-UHFFFAOYSA-N- Molecular formula
- C11H14NO4P
- Average molar mass
- 255.21 g/mol
- Monoisotopic mass
- 255.06604456
Overview
3-(indol-3-yl)propyl phosphate is an monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent. It is a member of indoles and a monoalkyl phosphate.
Names & identifiers
- Preferred name
- 1H-Indole-3-propanol, 3-(dihydrogen phosphate)
- IUPAC
- 3-(1H-indol-3-yl)propyl dihydrogen phosphate
- English name
- indolepropanol phosphate
- Molecular formula
- C11H14NO4P
- Molecular weight
- 255.21
Names & synonyms
Indolepropanol phosphate40716-80-1Indole propanol phosphateDTXSID001937091H-Indole-3-propanol, 3-(dihydrogen phosphate)1H-Indole-3-propanol, dihydrogen phosphate (ester)RefChem:790970DTXCID90116200indole-3-propanol phosphate3-(1H-indol-3-yl)propyl dihydrogen phosphateINDOLE-3-PROPYL PHOSPHATE3-(indol-3-yl)propyl phosphate
Show more names
1-(Indol-3-yl)propanol 3-phosphateKO9J17S3FICHEMBL74074CHEBI:28162UNII-KO9J17S3FISCHEMBL4317964BDBM50487976DB03171
Database identifiers
- CAS
40716-80-1- PubChem CID
- 3713
- DTXSID
DTXSID00193709- ChEMBL
CHEMBL74074- ChEBI
CHEBI:28162- UNII
- KO9J17S3FI
- Nikkaji
- J736.823B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 293
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 528.6 · 528.6±52.0 °C(Predicted)
- Density
- 1.444 · 1.444±0.06 g/cm3(Predicted)
- pka
- 1.95 · 1.95±0.10(Predicted)
- FDA UNII
- 9 J17S3FI · KO9J17S3FI
Chemistry & industry
Applications
UsesIndole-3-propyl Phosphate is a useful compound in calculations of free energy of binding for protein-ligand complexes.
Additional notes
DefinitionChEBI: An monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent.
Related reactions
0 records
No reaction records under the current filter.
Linked notes
Loading…