1,2-dimethyl-5-(2-methylpropoxy)-1H-indole-3-carbaldehyde

• ChemBase ID: 124811
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1(c(n(c2c1cc(OCC(C)C)cc2)C)C)C=O
• Canonical SMILES: O=Cc1c(C)n(c2c1cc(OCC(C)C)cc2)C
• InChI: InChI=1S/C15H19NO2/c1-10(2)9-18-12-5-6-15-13(7-12)14(8-17)11(3)16(15)4/h5-8,10H,9H2,1-4H3
• InChIKey: PAQSBUFSZTXBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-5-(2-methylpropoxy)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1,2-dimethyl-5-(2-methylpropoxy)indole-3-carbaldehyde
• Synonyms: 5-isobutoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

Database IDs

• PubChem SID: 162219164
• PubChem CID: 50875659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2943795
• LogD (pH = 7.4): 3.2943795
• Log P: 3.2943795
• Molar Refractivity: 73.9823 cm^3
• Polarizability: 29.019678 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true