3-(2-acetamidopropyl)-1H-indole-2-carboxylic acid

• ChemBase ID: 203533
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c(c2c([nH]1)cccc2)CC(NC(=O)C)C)C(=O)O
• Canonical SMILES: CC(Cc1c([nH]c2c1cccc2)C(=O)O)NC(=O)C
• InChI: InChI=1S/C14H16N2O3/c1-8(15-9(2)17)7-11-10-5-3-4-6-12(10)16-13(11)14(18)19/h3-6,8,16H,7H2,1-2H3,(H,15,17)(H,18,19)
• InChIKey: JCOKHKWSBDTOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-acetamidopropyl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(2-acetamidopropyl)-1H-indole-2-carboxylic acid
• Synonyms: 3-[2-(acetylamino)propyl]-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 352554-94-0
• MDL Number: MFCD01465649
• PubChem SID: 164259443
• PubChem CID: 2913380

CALCULATED PROPERTIES

• Acid pKa: 3.578922
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.61626077
• LogD (pH = 7.4): -2.050839
• Log P: 1.2994431
• Molar Refractivity: 71.3692 cm^3
• Polarizability: 28.277111 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds