1-[(2-hydroxyethyl)amino]-3-(1H-indol-1-yl)propan-2-ol

• ChemBase ID: 30975
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: n1(ccc2c1cccc2)CC(O)CNCCO
• Canonical SMILES: OCCNCC(Cn1ccc2c1cccc2)O
• InChI: InChI=1S/C13H18N2O2/c16-8-6-14-9-12(17)10-15-7-5-11-3-1-2-4-13(11)15/h1-5,7,12,14,16-17H,6,8-10H2
• InChIKey: GMMNWOPHKHNYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethyl)amino]-3-(1H-indol-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[(2-hydroxyethyl)amino]-3-(indol-1-yl)propan-2-ol
• Synonyms: 1-(2-Hydroxy-ethylamino)-3-indol-1-yl-propan-2-ol

Database IDs

• MDL Number: MFCD05884934
• PubChem SID: 160994282
• PubChem CID: 644945

CALCULATED PROPERTIES

• Acid pKa: 14.408434
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.518285
• LogD (pH = 7.4): -1.2461113
• Log P: 0.6108435
• Molar Refractivity: 67.0204 cm^3
• Polarizability: 27.436634 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false