methyl 4,5-dimethyl-1H-indole-2-carboxylate

• ChemBase ID: 275889
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(cc2c([nH]1)ccc(c2C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C12H13NO2/c1-7-4-5-10-9(8(7)2)6-11(13-10)12(14)15-3/h4-6,13H,1-3H3
• InChIKey: NLVDMRDXMZXUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dimethyl-1H-indole-2-carboxylate
• Synonyms: methyl 4,5-dimethyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD16065778
• PubChem SID: 164331799
• PubChem CID: 54593905

CALCULATED PROPERTIES

• Acid pKa: 11.918828
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0223286
• LogD (pH = 7.4): 3.0223172
• Log P: 3.0223286
• Molar Refractivity: 59.1297 cm^3
• Polarizability: 23.499195 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.457

Product Information

• Purity: 95%