5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

• ChemBase ID: 16415
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c(n(c(c1C=O)C)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C=O)c(n2C)C
• InChI: InChI=1S/C12H13NO2/c1-8-11(7-14)10-6-9(15-3)4-5-12(10)13(8)2/h4-7H,1-3H3
• InChIKey: MGLQQLFILGRXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1,2-dimethylindole-3-carbaldehyde
• Synonyms: 5-Methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD00452924
• PubChem SID: 160979722
• PubChem CID: 816679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0500762
• LogD (pH = 7.4): 2.0500762
• Log P: 2.0500762
• Molar Refractivity: 60.2381 cm^3
• Polarizability: 23.482662 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds