methyl 1-methyl-1H-indole-4-carboxylate

• ChemBase ID: 291078
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: O=C(c1cccc2c1ccn2C)OC
• Canonical SMILES: COC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C11H11NO2/c1-12-7-6-8-9(11(13)14-2)4-3-5-10(8)12/h3-7H,1-2H3
• InChIKey: HVQOOSBDNRKUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1444-12-8
• PubChem SID: 180676609
• PubChem CID: 12396110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.299161
• LogD (pH = 7.4): 2.299161
• Log P: 2.299161
• Molar Refractivity: 54.0665 cm^3
• Polarizability: 21.727728 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%