methyl 1-methyl-1H-indole-6-carboxylate

• ChemBase ID: 15028
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1(ccc2ccc(cc12)C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C11H11NO2/c1-12-6-5-8-3-4-9(7-10(8)12)11(13)14-2/h3-7H,1-2H3
• InChIKey: NMILWYUYIFMKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 1-methylindole-6-carboxylate
• Synonyms: N-Methylindole-6-carboxylic acid methyl ester; N-Methylindole-6-carboxylic acid methyl ester; Methyl N-methylindole-6-carboxylate

Database IDs

• MDL Number: MFCD06245515
• PubChem SID: 160978335
• PubChem CID: 639843

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: 21.72542 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%