methyl 4-methoxy-7-methyl-1H-indole-2-carboxylate

• ChemBase ID: 88709
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: [nH]1c2c(c(ccc2C)OC)cc1C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c(OC)ccc2C
• InChI: InChI=1S/C12H13NO3/c1-7-4-5-10(15-2)8-6-9(12(14)16-3)13-11(7)8/h4-6,13H,1-3H3
• InChIKey: DYMPANGXLZFRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-7-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-methoxy-7-methyl-1H-indole-2-carboxylate
• Synonyms: Methyl 4-methoxy-7-methyl-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 162104691
• PubChem CID: 4715137

CALCULATED PROPERTIES

• Acid pKa: 11.779511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3512359
• LogD (pH = 7.4): 2.3512201
• Log P: 2.351236
• Molar Refractivity: 60.5517 cm^3
• Polarizability: 24.243015 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant