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

• ChemBase ID: 11302
• Molecular Formular: C20H24N2O6
• Molecular Mass: 388.41436
• Monoisotopic Mass: 388.1634365
• SMILES: n1(c(c(c2c1cccc2)C)C)CC(CNCc1occc1)O.O=C(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(Cn1c2ccccc2c(c1C)C)CNCc1ccco1
• InChI: InChI=1S/C18H22N2O2.C2H2O4/c1-13-14(2)20(18-8-4-3-7-17(13)18)12-15(21)10-19-11-16-6-5-9-22-16;3-1(4)2(5)6/h3-9,15,19,21H,10-12H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: ZMZHOWDWAVIHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02328793
• PubChem SID: 160974609
• PubChem CID: 2896382

CALCULATED PROPERTIES

• Acid pKa: 14.437751
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37793344
• LogD (pH = 7.4): 2.1101818
• Log P: 2.7986479
• Molar Refractivity: 87.9225 cm^3
• Polarizability: 34.96583 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false