methyl 4-propoxy-1H-indole-2-carboxylate

• ChemBase ID: 35985
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1ccc2[nH]c(cc2c1OCCC)C(=O)OC
• Canonical SMILES: CCCOc1cccc2c1cc([nH]2)C(=O)OC
• InChI: InChI=1S/C13H15NO3/c1-3-7-17-12-6-4-5-10-9(12)8-11(14-10)13(15)16-2/h4-6,8,14H,3,7H2,1-2H3
• InChIKey: CZSTZWSPLKZBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-propoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-propoxy-1H-indole-2-carboxylate
• Synonyms: Methyl 4-propoxy-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD06653347
• PubChem SID: 160999292
• PubChem CID: 4715251

CALCULATED PROPERTIES

• Acid pKa: 11.469441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7171445
• LogD (pH = 7.4): 2.7171125
• Log P: 2.717145
• Molar Refractivity: 64.7831 cm^3
• Polarizability: 26.164106 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false