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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 3713Generated: October 25, 2026

1H-Indole-3-propanol, 3-(dihydrogen phosphate)

indolepropanol phosphate · Indole-3-propyl Phosphate · 3-(indol-3-yl)propyl phosphate · 1H-Indole-3-propanol, 3-(dihydrogen phosphate)

https://huagongshe.com/en/chemical/3713

1H-Indole-3-propanol, 3-(dihydrogen phosphate) molecular structure

Identifiers & Physical Properties

CAS No.40716-80-1
Molecular formulaC11H14NO4P
Average molar mass255.21 g/mol
Monoisotopic mass255.06604456 g/mol
SMILESO=P(O)(O)OCCCc1c[nH]c2ccccc12
InChIKeyNKEZSFZOUIIZFL-UHFFFAOYSA-N
PubChem CID3713
ChEMBLCHEMBL74074
ChEBICHEBI:28162
DTXSIDDTXSID00193709

Chemical & Physical Properties

XLogP1
Topological polar surface area82.6
Hydrogen bond donors3
Hydrogen bond acceptors4
Rotatable bonds5
Heavy atoms17
Formal charge0
Complexity293
DrugsPharmaceuticals -> Listed in ZINC15
Boiling point528.6±52.0 °C(Predicted)
Density1.444±0.06 g/cm3(Predicted)
pKa (acidity coefficient)1.95±0.10(Predicted)
FDA UNIIKO9J17S3FI

Applications & Uses

Uses

Indole-3-propyl Phosphate is a useful compound in calculations of free energy of binding for protein-ligand complexes.