2-methyl-1-(2-methylpropyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 306915
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: n1(c(c(c2c1cccc2)C=O)C)CC(C)C
• Canonical SMILES: O=Cc1c(C)n(c2c1cccc2)CC(C)C
• InChI: InChI=1S/C14H17NO/c1-10(2)8-15-11(3)13(9-16)12-6-4-5-7-14(12)15/h4-7,9-10H,8H2,1-3H3
• InChIKey: FZWFLLRAZZIMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-methylpropyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-methyl-1-(2-methylpropyl)indole-3-carbaldehyde
• Synonyms: 1-isobutyl-2-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 714278-20-3
• MDL Number: MFCD05998744

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4520507
• LogD (pH = 7.4): 3.4520507
• Log P: 3.4520507
• Molar Refractivity: 67.5191 cm^3
• Polarizability: 26.541164 Å^3
• Polar Surface Area: 22.0 Å^2