5-methoxy-1-(2-methylpropyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 17468
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c12c(n(cc1C=O)CC(C)C)ccc(c2)OC
• Canonical SMILES: O=Cc1cn(c2c1cc(OC)cc2)CC(C)C
• InChI: InChI=1S/C14H17NO2/c1-10(2)7-15-8-11(9-16)13-6-12(17-3)4-5-14(13)15/h4-6,8-10H,7H2,1-3H3
• InChIKey: WVJLRAZNAZXVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-(2-methylpropyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-(2-methylpropyl)indole-3-carbaldehyde
• Synonyms: 1-Isobutyl-5-methoxy-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07188588
• PubChem SID: 160980775
• PubChem CID: 3162231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.094818
• LogD (pH = 7.4): 3.094818
• Log P: 3.094818
• Molar Refractivity: 68.8326 cm^3
• Polarizability: 27.255203 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false