1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 119800
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N2O3/c20-16(19-9-3-4-13(11-19)17(21)22)8-7-12-10-18-15-6-2-1-5-14(12)15/h1-2,5-6,10,13,18H,3-4,7-9,11H2,(H,21,22)
• InChIKey: PMCPSETUZFFITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 1-(3-(1H-indol-3-yl)propanoyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 162107921
• PubChem CID: 16408274

CALCULATED PROPERTIES

• Acid pKa: 4.447951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93622863
• LogD (pH = 7.4): -0.82683665
• Log P: 2.0237525
• Molar Refractivity: 82.8966 cm^3
• Polarizability: 33.08897 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds