ethyl 1-cyclopentyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate

• ChemBase ID: 279194
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c(n(c2c1cc(cc2)O)C1CCCC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)n(c2c1cc(O)cc2)C1CCCC1
• InChI: InChI=1S/C17H21NO3/c1-3-21-17(20)16-11(2)18(12-6-4-5-7-12)15-9-8-13(19)10-14(15)16/h8-10,12,19H,3-7H2,1-2H3
• InChIKey: GVXMCVJJILJXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05857874
• PubChem SID: 164335104
• PubChem CID: 1508762

CALCULATED PROPERTIES

• Acid pKa: 9.49149
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9066226
• LogD (pH = 7.4): 3.903185
• Log P: 3.9066668
• Molar Refractivity: 82.3589 cm^3
• Polarizability: 32.567394 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 4.92

Product Information

• Purity: 95%