methyl 5-(propan-2-yloxy)-1H-indole-2-carboxylate

• ChemBase ID: 35989
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(ccc2[nH]c(cc2c1)C(=O)OC)OC(C)C
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccc(c2)OC(C)C
• InChI: InChI=1S/C13H15NO3/c1-8(2)17-10-4-5-11-9(6-10)7-12(14-11)13(15)16-3/h4-8,14H,1-3H3
• InChIKey: IJFTXEWKRQOJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(propan-2-yloxy)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-isopropoxy-1H-indole-2-carboxylate
• Synonyms: Methyl 5-isopropoxy-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12027445
• PubChem SID: 160999296
• PubChem CID: 25219832

CALCULATED PROPERTIES

• Acid pKa: 11.576289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6111972
• LogD (pH = 7.4): 2.6111722
• Log P: 2.6111977
• Molar Refractivity: 64.6779 cm^3
• Polarizability: 26.160126 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false