methyl 5,7-dimethyl-1H-indole-2-carboxylate

• ChemBase ID: 58998
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(cc(c2[nH]c(cc2c1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)c1cc2c([nH]1)c(C)cc(c2)C
• InChI: InChI=1S/C12H13NO2/c1-7-4-8(2)11-9(5-7)6-10(13-11)12(14)15-3/h4-6,13H,1-3H3
• InChIKey: XZXOKIHPWIJXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,7-dimethyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5,7-dimethyl-1H-indole-2-carboxylate
• Synonyms: Methyl 5,7-dimethyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD15201241
• PubChem SID: 162063761
• PubChem CID: 51342121

CALCULATED PROPERTIES

• Acid pKa: 11.863719
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0223286
• LogD (pH = 7.4): 3.0223155
• Log P: 3.0223286
• Molar Refractivity: 59.1297 cm^3
• Polarizability: 23.499989 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false