5-methoxy-1-(2-methoxyethyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 121223
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(c2c(n(c1)CCOC)ccc(c2)OC)C=O
• Canonical SMILES: COCCn1cc(c2c1ccc(c2)OC)C=O
• InChI: InChI=1S/C13H15NO3/c1-16-6-5-14-8-10(9-15)12-7-11(17-2)3-4-13(12)14/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: RANKINGQXIOYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-(2-methoxyethyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-(2-methoxyethyl)indole-3-carbaldehyde
• Synonyms: 5-methoxy-1-(2-methoxyethyl)-1H-indole-3-carbaldehyde

Database IDs

• PubChem SID: 162215576
• PubChem CID: 71308077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8035394
• LogD (pH = 7.4): 1.8035394
• Log P: 1.8035394
• Molar Refractivity: 66.1319 cm^3
• Polarizability: 26.08279 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds