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

• ChemBase ID: 252401
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c(n(c2c1cc(cc2)OC)C1CC1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)O)c(n2C1CC1)C
• InChI: InChI=1S/C14H15NO3/c1-8-13(14(16)17)11-7-10(18-2)5-6-12(11)15(8)9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,16,17)
• InChIKey: RJZHKBSIYHHOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566850
• PubChem SID: 164308311
• PubChem CID: 2727870

CALCULATED PROPERTIES

• Acid pKa: 3.367121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34174135
• LogD (pH = 7.4): -0.95027256
• Log P: 2.4607215
• Molar Refractivity: 68.1215 cm^3
• Polarizability: 26.85564 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%