1-[3-(dimethylamino)-2-hydroxypropyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 18697
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(cc(c2c1cccc2)C=O)CC(CN(C)C)O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(CN(C)C)O
• InChI: InChI=1S/C14H18N2O2/c1-15(2)8-12(18)9-16-7-11(10-17)13-5-3-4-6-14(13)16/h3-7,10,12,18H,8-9H2,1-2H3
• InChIKey: HKIBIKPQJCRKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)-2-hydroxypropyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[3-(dimethylamino)-2-hydroxypropyl]indole-3-carbaldehyde
• Synonyms: 1-(3-Dimethylamino-2-hydroxy-propyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08144879
• PubChem SID: 160982004
• PubChem CID: 6502480

CALCULATED PROPERTIES

• Acid pKa: 14.42323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4014543
• LogD (pH = 7.4): 0.36275467
• Log P: 1.3964958
• Molar Refractivity: 72.6068 cm^3
• Polarizability: 28.720095 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false