(1S)-1-amino-2-(1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 6253
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: O[C@H](N)Cc1c[nH]c2c1cccc2
• Canonical SMILES: N[C@H](Cc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C10H12N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5,11H2/t10-/m0/s1
• InChIKey: WNWJSYYPDDQIQV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-amino-2-(1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-amino-2-(1H-indol-3-yl)ethanol
• Synonyms: (1S)-1-AMINO-2-(1H-INDOL-3-YL)ETHANOL

Database IDs

• PubChem SID: 99445120; 160969678
• PubChem CID: 20846113

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.15448
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.991318
• LogD (pH = 7.4): -0.6290904
• Log P: 0.89351207
• Molar Refractivity: 51.5132 cm^3
• Polarizability: 21.318638 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.72
• LOG S: -1.48
• Solubility (Water): 5.89e+00 g/l

DETAILS

DrugBank - DB08649

Drug information: experimental