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

• ChemBase ID: 18699
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n1(c(c(c2c1cccc2)C=O)C)CC(CN(C)C)O
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(CN(C)C)O
• InChI: InChI=1S/C15H20N2O2/c1-11-14(10-18)13-6-4-5-7-15(13)17(11)9-12(19)8-16(2)3/h4-7,10,12,19H,8-9H2,1-3H3
• InChIKey: ZOEFLNBBNQFDDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08144881
• PubChem SID: 160982006
• PubChem CID: 6502482

CALCULATED PROPERTIES

• Acid pKa: 14.422771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2018877
• LogD (pH = 7.4): 0.562322
• Log P: 1.5960572
• Molar Refractivity: 77.7565 cm^3
• Polarizability: 30.484463 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