({3-[2-(methylamino)ethyl]-1H-indol-4-yl}oxy)phosphonic acid

• ChemBase ID: 126016
• Molecular Formular: C11H15N2O4P
• Molecular Mass: 270.221561
• Monoisotopic Mass: 270.0769436
• SMILES: O=P(O)(O)Oc1cccc2c1c(c[nH]2)CCNC
• Canonical SMILES: CNCCc1c[nH]c2c1c(ccc2)OP(=O)(O)O
• InChI: InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)
• InChIKey: WTPBXXCVZZZXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[2-(methylamino)ethyl]-1H-indol-4-yl}oxy)phosphonic acid
• IUPAC Traditional name: baeocystin
• Synonyms: Baeocystin

Database IDs

• CAS Number: 21420-58-6
• PubChem SID: 162220359
• PubChem CID: 161359
• Chemspider ID: 141741
• Wikipedia Title: Baeocystin

CALCULATED PROPERTIES

• Acid pKa: 1.7510176
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.28227267
• LogD (pH = 7.4): -1.0119491
• Log P: -0.26007164
• Molar Refractivity: 68.0013 cm^3
• Polarizability: 27.358723 Å^3
• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Class A (UK); Schedule III (Canada)