2-{[2-hydroxy-3-(1H-indol-1-yl)propyl]amino}phenol; oxalic acid

• ChemBase ID: 30974
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: n1(ccc2c1cccc2)CC(CNc1c(O)cccc1)O.O=C(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(Cn1ccc2c1cccc2)CNc1ccccc1O
• InChI: InChI=1S/C17H18N2O2.C2H2O4/c20-14(11-18-15-6-2-4-8-17(15)21)12-19-10-9-13-5-1-3-7-16(13)19;3-1(4)2(5)6/h1-10,14,18,20-21H,11-12H2;(H,3,4)(H,5,6)
• InChIKey: NXSLHBJYAFYTIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-hydroxy-3-(1H-indol-1-yl)propyl]amino}phenol; oxalic acid
• IUPAC Traditional name: 2-{[2-hydroxy-3-(indol-1-yl)propyl]amino}phenol; oxalic acid
• Synonyms: 2-(2-Hydroxy-3-indol-1-yl-propylamino)-phenol oxalate

Database IDs

• MDL Number: MFCD11506536
• PubChem SID: 160994281
• PubChem CID: 653757

CALCULATED PROPERTIES

• Acid pKa: 10.268869
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5818229
• LogD (pH = 7.4): 2.6348047
• Log P: 2.6362827
• Molar Refractivity: 84.2674 cm^3
• Polarizability: 32.96011 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