1-(2,3-dimethyl-1H-indol-1-yl)-3-[(2-hydroxyethyl)amino]propan-2-ol; oxalic acid

• ChemBase ID: 11301
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: n1(c(c(c2c1cccc2)C)C)CC(CNCCO)O.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCNCC(Cn1c2ccccc2c(c1C)C)O
• InChI: InChI=1S/C15H22N2O2.C2H2O4/c1-11-12(2)17(10-13(19)9-16-7-8-18)15-6-4-3-5-14(11)15;3-1(4)2(5)6/h3-6,13,16,18-19H,7-10H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: JYDUSFNKOYADJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethyl-1H-indol-1-yl)-3-[(2-hydroxyethyl)amino]propan-2-ol; oxalic acid
• IUPAC Traditional name: 1-(2,3-dimethylindol-1-yl)-3-[(2-hydroxyethyl)amino]propan-2-ol; oxalic acid
• Synonyms: 1-(2,3-Dimethyl-indol-1-yl)-3-(2-hydroxy-ethylamino)-propan-2-ol oxalate

Database IDs

• MDL Number: MFCD02328789
• PubChem SID: 160974608
• PubChem CID: 16194145

CALCULATED PROPERTIES

• Acid pKa: 14.409365
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8053008
• LogD (pH = 7.4): -0.5331221
• Log P: 1.3238262
• Molar Refractivity: 77.2113 cm^3
• Polarizability: 30.966179 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false