methyl 6-tert-butyl-1H-indole-2-carboxylate

• ChemBase ID: 35984
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1c(cc2[nH]c(cc2c1)C(=O)OC)C(C)(C)C
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2)C(C)(C)C
• InChI: InChI=1S/C14H17NO2/c1-14(2,3)10-6-5-9-7-12(13(16)17-4)15-11(9)8-10/h5-8,15H,1-4H3
• InChIKey: HEKOFOQCFMMTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-tert-butyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-tert-butyl-1H-indole-2-carboxylate
• Synonyms: Methyl 6-tert-butyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07357593
• PubChem SID: 160999291
• PubChem CID: 7141911

CALCULATED PROPERTIES

• Acid pKa: 11.390537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5405416
• LogD (pH = 7.4): 3.5405033
• Log P: 3.5405421
• Molar Refractivity: 67.7132 cm^3
• Polarizability: 27.268652 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false