1-(2,3-dimethyl-1H-indol-1-yl)-3-[(3-hydroxypropyl)amino]propan-2-ol

• ChemBase ID: 12912
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1ccc2c(c1)c(c(n2CC(CNCCCO)O)C)C
• Canonical SMILES: OCCCNCC(Cn1c2ccccc2c(c1C)C)O
• InChI: InChI=1S/C16H24N2O2/c1-12-13(2)18(16-7-4-3-6-15(12)16)11-14(20)10-17-8-5-9-19/h3-4,6-7,14,17,19-20H,5,8-11H2,1-2H3
• InChIKey: GDVLDDOMEVYIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethyl-1H-indol-1-yl)-3-[(3-hydroxypropyl)amino]propan-2-ol
• IUPAC Traditional name: 1-(2,3-dimethylindol-1-yl)-3-[(3-hydroxypropyl)amino]propan-2-ol
• Synonyms: 3-[3-(2,3-Dimethyl-indol-1-yl)-2-hydroxy-propylamino]-propan-1-ol

Database IDs

• CAS Number: 326881-62-3
• MDL Number: MFCD02658206
• PubChem SID: 160976219
• PubChem CID: 3142799

CALCULATED PROPERTIES

• Acid pKa: 14.424891
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.791465
• LogD (pH = 7.4): -0.7089157
• Log P: 1.383786
• Molar Refractivity: 82.0767 cm^3
• Polarizability: 32.811836 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