methyl 4-(benzyloxy)-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 35957
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: c1ccc2n(c(cc2c1OCc1ccccc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc2c(n1C)cccc2OCc1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-19-15-9-6-10-17(14(15)11-16(19)18(20)21-2)22-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3
• InChIKey: JXJCMQLPHRVOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(benzyloxy)-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-(benzyloxy)-1-methylindole-2-carboxylate
• Synonyms: Methyl 4-(benzyloxy)-1-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07364669
• PubChem SID: 160999264
• PubChem CID: 4777824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7859638
• LogD (pH = 7.4): 3.7859638
• Log P: 3.7859638
• Molar Refractivity: 85.0198 cm^3
• Polarizability: 33.848965 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false