1-(propan-2-yl)-1H-indole-6-carbaldehyde

• ChemBase ID: 58067
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: n1(c2c(cc1)ccc(c2)C=O)C(C)C
• Canonical SMILES: O=Cc1ccc2c(c1)n(cc2)C(C)C
• InChI: InChI=1S/C12H13NO/c1-9(2)13-6-5-11-4-3-10(8-14)7-12(11)13/h3-9H,1-2H3
• InChIKey: IWPZWGBTRCEVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-indole-6-carbaldehyde
• IUPAC Traditional name: 1-isopropylindole-6-carbaldehyde
• Synonyms: 1-Isopropyl-1H-indole-6-carbaldehyde

Database IDs

• MDL Number: MFCD11877854
• PubChem SID: 162062830
• PubChem CID: 29038142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7815692
• LogD (pH = 7.4): 2.7815692
• Log P: 2.7815692
• Molar Refractivity: 57.7926 cm^3
• Polarizability: 22.926058 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false