1-methyl-2-(4-methylpiperazin-1-yl)-1H-indole-3-carbaldehyde

• ChemBase ID: 41099
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(c(c2c(n1C)cccc2)C=O)N1CCN(CC1)C
• Canonical SMILES: O=Cc1c(N2CCN(CC2)C)n(c2c1cccc2)C
• InChI: InChI=1S/C15H19N3O/c1-16-7-9-18(10-8-16)15-13(11-19)12-5-3-4-6-14(12)17(15)2/h3-6,11H,7-10H2,1-2H3
• InChIKey: DVQDZVQWEZQMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(4-methylpiperazin-1-yl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-(4-methylpiperazin-1-yl)indole-3-carbaldehyde
• Synonyms: 1-Methyl-2-(4-methylpiperazino)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD05663789
• PubChem SID: 162045862
• PubChem CID: 2763808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.53461957
• LogD (pH = 7.4): 1.9045227
• Log P: 2.0526407
• Molar Refractivity: 78.3572 cm^3
• Polarizability: 30.35852 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%