1-propyl-1H-indole-3-carboxylic acid

• ChemBase ID: 263440
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(cn(c2c1cccc2)CCC)C(=O)O
• Canonical SMILES: CCCn1cc(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C12H13NO2/c1-2-7-13-8-10(12(14)15)9-5-3-4-6-11(9)13/h3-6,8H,2,7H2,1H3,(H,14,15)
• InChIKey: BKSKGOOUSZXLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-propylindole-3-carboxylic acid
• Synonyms: 1-propyl-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11155413
• PubChem SID: 164319350
• PubChem CID: 18320755

CALCULATED PROPERTIES

• Acid pKa: 3.5164638
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85675627
• LogD (pH = 7.4): -0.53780586
• Log P: 2.832597
• Molar Refractivity: 58.57 cm^3
• Polarizability: 23.315577 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.568

Product Information

• Purity: 95%