1-cyclopentyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

• ChemBase ID: 279193
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(c(n(c2c1cc(cc2)OC)C1CCCC1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(n2C1CCCC1)C
• InChI: InChI=1S/C16H19NO3/c1-10-15(16(18)19)13-9-12(20-2)7-8-14(13)17(10)11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3,(H,18,19)
• InChIKey: DOKUYAQEKIMDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopentyl-5-methoxy-2-methylindole-3-carboxylic acid
• Synonyms: 1-cyclopentyl-5-methoxy-2-methyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11890568
• PubChem SID: 164335103
• PubChem CID: 54595188

CALCULATED PROPERTIES

• Acid pKa: 3.3671212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2308788
• LogD (pH = 7.4): -0.061135218
• Log P: 3.3498588
• Molar Refractivity: 77.3235 cm^3
• Polarizability: 30.540104 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 4.159

Product Information

• Purity: 95%