methyl 1-cyclopropyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

• ChemBase ID: 252248
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(n(c2c1cc(cc2)O)C1CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c2cc(O)ccc2n(c1C)C1CC1
• InChI: InChI=1S/C14H15NO3/c1-8-13(14(17)18-2)11-7-10(16)5-6-12(11)15(8)9-3-4-9/h5-7,9,16H,3-4H2,1-2H3
• InChIKey: FPLKUWNSSOMXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-cyclopropyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 1-cyclopropyl-5-hydroxy-2-methylindole-3-carboxylate
• Synonyms: methyl 1-cyclopropyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

Database IDs

• MDL Number: MFCD08262836
• PubChem SID: 164308158
• PubChem CID: 9504095

CALCULATED PROPERTIES

• Acid pKa: 9.491494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6606774
• LogD (pH = 7.4): 2.6572397
• Log P: 2.6607213
• Molar Refractivity: 68.4083 cm^3
• Polarizability: 27.03839 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 3.273

Product Information

• Purity: 95%