methyl 1-methyl-1H-indole-7-carboxylate

• ChemBase ID: 247541
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c2n(ccc2ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1n(C)cc2
• InChI: InChI=1S/C11H11NO2/c1-12-7-6-8-4-3-5-9(10(8)12)11(13)14-2/h3-7H,1-2H3
• InChIKey: LNDHWKPWDYJATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 1-methylindole-7-carboxylate
• Synonyms: methyl 1-methyl-1H-indole-7-carboxylate

Database IDs

• MDL Number: MFCD12025398
• PubChem SID: 164303451
• PubChem CID: 10821478

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: 21.726292 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.643

Product Information

• Purity: 95%