2-methyl-5-(propan-2-yloxy)-1H-indole

• ChemBase ID: 36099
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: [nH]1c(cc2c1ccc(c2)OC(C)C)C
• Canonical SMILES: CC(Oc1ccc2c(c1)cc([nH]2)C)C
• InChI: InChI=1S/C12H15NO/c1-8(2)14-11-4-5-12-10(7-11)6-9(3)13-12/h4-8,13H,1-3H3
• InChIKey: SMWFFWFMKZGCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(propan-2-yloxy)-1H-indole
• IUPAC Traditional name: 5-isopropoxy-2-methyl-1H-indole
• Synonyms: 5-Isopropoxy-2-methyl-1H-indole

Database IDs

• MDL Number: MFCD12027498
• PubChem SID: 160999406
• PubChem CID: 25219884

CALCULATED PROPERTIES

• Acid pKa: 16.92887
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.887281
• LogD (pH = 7.4): 2.887281
• Log P: 2.887281
• Molar Refractivity: 57.9248 cm^3
• Polarizability: 23.555683 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false