1-ethyl-5-methoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 16161
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c2c(n(c1)CC)ccc(c2)OC)C=O
• Canonical SMILES: O=Cc1cn(c2c1cc(OC)cc2)CC
• InChI: InChI=1S/C12H13NO2/c1-3-13-7-9(8-14)11-6-10(15-2)4-5-12(11)13/h4-8H,3H2,1-2H3
• InChIKey: BZTHZIJUZYTAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-ethyl-5-methoxyindole-3-carbaldehyde
• Synonyms: 1-Ethyl-5-methoxy-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 842975-56-8
• MDL Number: MFCD06800689
• PubChem SID: 160979468
• PubChem CID: 3162229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2073228
• LogD (pH = 7.4): 2.2073228
• Log P: 2.2073228
• Molar Refractivity: 59.837 cm^3
• Polarizability: 23.563648 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.923
• Hydrophobicity(logP): 2.817

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%